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Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(Cl)cc3)cc12
Optimized 10
Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc([N+](=O)[O-])cc3)cc12
C18H16N6O2
MolWeight348.37
TPSA102.53
logP3.4
QED0.45
SAscore2.44
Similarity0.79
Cc1n[nH]c2ccc(-c3nnc(Cl)n3Cc3ccc(Cl)s3)cc12
C15H11Cl2N5S
MolWeight364.26
TPSA59.39
logP4.55
QED0.58
SAscore2.75
Similarity0.59
Cc1ncc(-c2nnc(C)n2Cc2ccc(Cl)cc2)cc1CC(=O)O
C18H17ClN4O2
MolWeight356.81
TPSA80.9
logP3.29
QED0.76
SAscore2.37
Similarity0.58
Cc1nnc(-c2ccc3c(c2)C(=O)NC3)n1CCc1ccc(Cl)cc1
C19H17ClN4O
MolWeight352.82
TPSA59.81
logP3.39
QED0.78
SAscore2.38
Similarity0.55
COc1c(C)csc1-c1nnc(C)n1Cc1ccc(Cl)cc1
C16H16ClN3OS
MolWeight333.84
TPSA39.94
logP4.33
QED0.71
SAscore2.49
Similarity0.52
Cc1n[nH]c2ccc(-c3nnc(C(C)(C)Cc4ccc(F)cc4)o3)cc12
C20H19FN4O
MolWeight350.4
TPSA67.6
logP4.58
QED0.58
SAscore2.65
Similarity0.52
Cc1ccc2ccc(-c3nnc(Cl)n3Cc3ccc(Cl)cc3)nc2c1
C19H14Cl2N4
MolWeight369.26
TPSA43.6
logP5.16
QED0.5
SAscore2.25
Similarity0.48
Cc1n[nH]c2ccc(-c3nnc(-c4ccccn4)n3CCOCF)cc12
C18H17FN6O
MolWeight352.37
TPSA81.51
logP3.13
QED0.54
SAscore2.79
Similarity0.48
Cc1n[nH]c(C)c1Nc1c2cccc1CN(Cc1ccc(Cl)cc1)C2
C20H21ClN4
MolWeight352.87
TPSA43.95
logP4.94
QED0.7
SAscore3.24
Similarity0.45
CCCn1c(CCC(C)(C)C)nnc1-c1ccc2[nH]nc(C)c2c1
C19H27N5
MolWeight325.46
TPSA59.39
logP4.52
QED0.75
SAscore2.67
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)337.81
???
Molecular Refractivity (MR)95.138
???
Volume292
???
Density1.157
???
pKa5.501
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot3
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig21
???
Flexibility0.143
???
Stereo Centers0
???
TPSA59.39
???
logS-5.821
???
logP4.14
???
Medicinal Chemistry
QED0.611
???
SAscore2.32
???
SCscore4.353
???
Fsp30.167
???
NPscore-1.913
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.842
???
MDCK Permeability3.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.268%
???
VD1.697
???
BBB Penetration--
???
Fu4.142%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor++
???
CYP3A4 substrate--
???
Excretion
CL0.689
???
T1/20.018
???
Toxicity
hERG Blockers-
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.114
???
IGC501.939
???
LC50FM5.728
???
LC50DM8.706
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???