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CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1
CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1
Optimized 10
CCn1nnc(-c2c(C)nc3ccccn23)c1-c1ccnc(NC(C)=O)n1
C18H18N8O
MolWeight362.16
TPSA102.89
logP1.95
QED0.6
SAscore2.89
Similarity0.72
CC(=O)Nc1nccc(C2(c3c(C)nc4ccccn34)CC2=O)n1
C17H15N5O2
MolWeight321.12
TPSA89.25
logP1.14
QED0.79
SAscore3.5
Similarity0.65
CC(=O)Nc1cc(-c2nc(-c3c(C)nc4ccccn34)ccc2C)ccn1
C21H19N5O
MolWeight357.16
TPSA72.18
logP3.5
QED0.6
SAscore2.52
Similarity0.61
CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)c1C(=O)O
C16H14N4O3
MolWeight310.11
TPSA96.59
logP1.74
QED0.77
SAscore2.6
Similarity0.61
CC(=O)Nc1nccc(-c2c(C)nc3cccc(-c4ccccc4F)n23)n1
C20H16FN5O
MolWeight361.13
TPSA72.18
logP3.25
QED0.6
SAscore2.63
Similarity0.6
CC(=O)Nc1nccc(C)c1-c1nc(-c2c(C)nc3ccccn23)no1
C18H16N6O2
MolWeight348.13
TPSA98.21
logP2.47
QED0.61
SAscore2.79
Similarity0.58
CC(=O)Nc1nccc(-c2c(C)ncc(-c3cnc4ccccn34)c2C)n1
C20H18N6O
MolWeight358.15
TPSA85.07
logP2.69
QED0.61
SAscore2.8
Similarity0.58
CC(=O)NC=NC=CC(C)=NCc1nccc(-c2c(C)nc3ccccn23)n1
C20H21N7O
MolWeight375.18
TPSA96.9
logP2.11
QED0.53
SAscore3.64
Similarity0.57
CC(=O)NC1=NC=CC(c2c(C)nc3ccccn23)=NN1C
C15H16N6O
MolWeight296.14
TPSA74.36
logP0.85
QED0.86
SAscore3.31
Similarity0.57
CC(=O)Nc1nccc(-c2c(C)nc3cc(C)nc-3n2-c2ccccc2)n1
C20H18N6O
MolWeight358.15
TPSA85.59
logP2.76
QED0.61
SAscore2.59
Similarity0.54
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)267.29
???
Molecular Refractivity (MR)75.259
???
Volume236
???
Density1.133
???
pKa5.912
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot2
???
nRing3
???
MaxRing9
???
nHet6
???
fChar0
???
nRig17
???
Flexibility0.118
???
Stereo Centers0
???
TPSA72.18
???
logS-3.094
???
logP2.058
???
Medicinal Chemistry
QED0.771
???
SAscore2.389
???
SCscore3.24
???
Fsp30.143
???
NPscore-2.019
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.135
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB49.599%
???
VD0.975
???
BBB Penetration++
???
Fu16.058%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.834
???
T1/20.421
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.839
???
IGC500.973
???
LC50FM4.278
???
LC50DM9.065
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???