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NC[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12
NC[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12
Optimized 10
NC[C@H](O)CNc1ccc([N+](=O)[O-])c2ccc(-c3cccnc3Cl)nc12
C17H16ClN5O3
MolWeight373.09
TPSA127.2
logP1.52
QED0.34
SAscore3.09
Similarity0.66
NC[C@H](O)CNc1ccc(C2CC2)c2cccnc12
C15H19N3O
MolWeight257.15
TPSA71.17
logP2.0
QED0.76
SAscore2.86
Similarity0.65
NC[C@H](O)CNc1ccc([N+](=O)[O-])c2ccc([N+](=O)[O-])nc12
C12H13N5O5
MolWeight307.09
TPSA157.45
logP0.29
QED0.52
SAscore3.23
Similarity0.64
CC(C)n1cc(O)c(NC[C@@H](O)CN)ccc([N+](=O)[O-])c2cccnc21
C17H23N5O4
MolWeight361.18
TPSA139.47
logP0.76
QED0.46
SAscore3.71
Similarity0.63
NC[C@H](O)CNc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c2cccnc12
C18H19N5O5S
MolWeight417.11
TPSA160.48
logP0.92
QED0.32
SAscore2.88
Similarity0.56
NC[C@H](O)CNc1ccc([N+](=O)[O-])cc1-c1cccnc1
C14H16N4O3
MolWeight288.12
TPSA114.31
logP1.2
QED0.55
SAscore2.77
Similarity0.56
NC[C@H](O)CNc1ccc([N+](=O)[O-])c2ccc(N=C(O)c3ccccc3)nc12
C19H19N5O4
MolWeight381.14
TPSA146.9
logP1.58
QED0.21
SAscore3.27
Similarity0.53
NC[C@H](O)CNc1ccc([N+](=O)[O-])c2ccc(CN3CCOCC3)nc12
C17H23N5O4
MolWeight361.18
TPSA126.78
logP0.64
QED0.49
SAscore3.05
Similarity0.53
NC[C@H](O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
C9H12N4O5
MolWeight256.08
TPSA144.56
logP0.58
QED0.49
SAscore2.76
Similarity0.51
NC[C@H](O)CNc1ccc([N+](=O)[O-])cc1CNC(=O)c1ccc(O)c2cccnc12
C20H21N5O5
MolWeight411.15
TPSA163.64
logP0.53
QED0.27
SAscore3.04
Similarity0.51
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)262.27
???
Molecular Refractivity (MR)71.948
???
Volume228
???
Density1.15
???
pKa8.243
???
Check Acidbase
???
nHA6
???
nHD3
???
nRot5
???
nRing2
???
MaxRing10
???
nHet7
???
fChar0
???
nRig12
???
Flexibility0.417
???
Stereo Centers1
???
TPSA114.31
???
logS-2.557
???
logP0.875
???
Medicinal Chemistry
QED0.544
???
SAscore2.84
???
SCscore3.035
???
Fsp30.25
???
NPscore-1.184
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.485
???
MDCK Permeability-1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB57.725%
???
VD1.898
???
BBB Penetration--
???
Fu72.901%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.773
???
T1/20.171
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity+++
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.541
???
IGC500.838
???
LC50FM4.702
???
LC50DM8.93
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR++
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE--
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule6 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule3 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???