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N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1
Optimized 10
Cc1cn(Cc2nc3ccccc3[nH]2)nc1Cc1nc2cc(C(=N)N)ccc2[nH]1
C21H20N8
MolWeight384.18
TPSA125.05
logP2.5
QED0.27
SAscore2.85
Similarity0.72
N=C(N)c1ccc2[nH]nc(Cc3nc4ccccc4[nH]3)c2c1
C16H14N6
MolWeight290.13
TPSA107.23
logP2.44
QED0.34
SAscore2.54
Similarity0.71
N=C(N)c1ccc2[nH]c(Cc3ncc4ccccc4n3)nc2c1
C17H14N6
MolWeight302.13
TPSA104.33
logP2.52
QED0.4
SAscore2.45
Similarity0.68
N=C(O)c1ccc2[nH]c(Cc3nc(Cc4nc5ccccc5[nH]4)cs3)nc2c1
C20H16N6OS
MolWeight388.11
TPSA114.33
logP3.84
QED0.27
SAscore2.78
Similarity0.66
N=C(N)c1ccc2[nH]c(Cc3nc4cc(Cc5ncccn5)ccc4[nH]3)nc2c1
C21H18N8
MolWeight382.17
TPSA133.01
logP2.52
QED0.27
SAscore2.74
Similarity0.64
N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c2cccc1-2
C20H16N6
MolWeight340.14
TPSA107.23
logP3.37
QED0.3
SAscore2.57
Similarity0.63
N=C(N)c1ccc2[nH]c(CC(=O)N3CCCC3c3nc4ccccc4[nH]3)nc2c1
C21H21N7O
MolWeight387.18
TPSA127.54
logP2.37
QED0.32
SAscore3.01
Similarity0.63
CC1(C)NC(Cc2nc3cc(C(=N)N)ccc3[nH]2)=Nc2ccccc21
C19H20N6
MolWeight332.17
TPSA102.94
logP2.69
QED0.44
SAscore2.99
Similarity0.61
N#Cc1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1C(=O)O
C17H11N5O2
MolWeight317.09
TPSA118.45
logP2.18
QED0.54
SAscore2.62
Similarity0.56
N=C(O)c1ccc2[nH]c(CC3=Nc4ccccc4C3)nc2c1
C17H14N4O
MolWeight290.12
TPSA85.12
logP3.48
QED0.51
SAscore2.87
Similarity0.54
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)290.33
???
Molecular Refractivity (MR)86.01
???
Volume255
???
Density1.139
???
pKa8.161
???
Check Acidbase
???
nHA3
???
nHD4
???
nRot3
???
nRing4
???
MaxRing9
???
nHet6
???
fChar0
???
nRig21
???
Flexibility0.143
???
Stereo Centers0
???
TPSA107.23
???
logS-3.696
???
logP2.314
???
Medicinal Chemistry
QED0.343
???
SAscore2.371
???
SCscore3.345
???
Fsp30.062
???
NPscore-0.916
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.123
???
MDCK Permeability1.3e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%++
???
F30%++
???
Distribution
PPB70.546%
???
VD3.97
???
BBB Penetration---
???
Fu27.476%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate---
???
Excretion
CL0.737
???
T1/20.002
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization++
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.52
???
IGC501.629
???
LC50FM5.164
???
LC50DM7.174
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???