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Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
Optimized 10
CCc1nc2c(cc1C)c(C(N)=O)c(O)n2-c1c(C)cccc1O
C18H19N3O3
MolWeight325.37
TPSA101.37
logP2.71
QED0.69
SAscore2.85
Similarity0.52
Cc1cc2c(C(N)=O)c(C=Cc3cccc(O)c3)n(C)c2nc1C
C19H19N3O2
MolWeight321.38
TPSA81.14
logP3.17
QED0.78
SAscore2.77
Similarity0.46
Cc1cc2c(C(N)=O)c(N)n(Cc3cccc4ccccc34)c2nc1C
C21H20N4O
MolWeight344.42
TPSA86.93
logP3.54
QED0.6
SAscore2.37
Similarity0.46
Cc1ccc(O)c(C(=O)n2c(N)c(C(N)=O)c3cc(C)cnc32)c1
C17H16N4O3
MolWeight324.34
TPSA124.23
logP1.73
QED0.66
SAscore2.67
Similarity0.43
Cc1cc2c(C(N)=O)c(Cc3c(C)ccc(O)c3C)nc-2c(C#N)cn1
C20H18N4O2
MolWeight346.39
TPSA112.89
logP2.77
QED0.76
SAscore2.96
Similarity0.42
COCc1c(N)c(C(N)=O)cn1-c1c(C)nc2c(C)cccc2c1C
C19H22N4O2
MolWeight338.41
TPSA96.16
logP2.78
QED0.76
SAscore2.96
Similarity0.39
Cc1ccn(-c2c(C)ccc(C3=C(C(N)=O)c4cc(C)nn43)c2C)c(=O)n1
C20H19N5O2
MolWeight361.41
TPSA95.8
logP1.88
QED0.77
SAscore3.19
Similarity0.38
Cc1cc(C(N)=O)c(N)c2c1C(=O)N(c1c(C)cnc(C)c1C)C2(C)C
C20H24N4O2
MolWeight352.44
TPSA102.31
logP2.89
QED0.81
SAscore3.24
Similarity0.38
CCCc1ncnc2c1c(C(N)=O)nn2-c1c(C)ccc(C)c1C
C18H21N5O
MolWeight323.4
TPSA86.69
logP2.79
QED0.8
SAscore2.72
Similarity0.37
Cc1ccc(C)c(C2=C(N)N=C3N=CN=C3C(C)C=C2C(N)=O)c1C
C19H21N5O
MolWeight335.41
TPSA106.19
logP2.18
QED0.86
SAscore4.07
Similarity0.35
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)324.38
???
Molecular Refractivity (MR)94.613
???
Volume297
???
Density1.092
???
pKa7.211
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot2
???
nRing3
???
MaxRing9
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers0
???
TPSA107.16
???
logS-4.184
???
logP2.646
???
Medicinal Chemistry
QED0.673
???
SAscore2.839
???
SCscore3.781
???
Fsp30.222
???
NPscore-0.695
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.631
???
MDCK Permeability4.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.251%
???
VD2.936
???
BBB Penetration-
???
Fu17.417%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL0.637
???
T1/20.535
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI-
???
AMES Toxicity+++
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.481
???
IGC501.429
???
LC50FM5.201
???
LC50DM8.879
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???