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c1ccc2c(c1)Cc1cc(-c3nn4c(-c5ccn[nH]5)nnc4s3)ccc1-2
c1ccc2c(c1)Cc1cc(-c3nn4c(-c5ccn[nH]5)nnc4s3)ccc1-2
Optimized 10
c1ccc2c(c1)Cc1cc(-c3nn4c(-c5nn[nH]n5)nnc4s3)ccc1-2
C17H10N8S
MolWeight358.39
TPSA97.54
logP2.6
QED0.51
SAscore2.75
Similarity0.71
Clc1n[nH]cc1-c1nnc(-c2ccc3c(c2)Cc2ccccc2-3)s1
C18H11ClN4S
MolWeight350.83
TPSA54.46
logP4.82
QED0.5
SAscore2.81
Similarity0.55
Cc1ccc2c(-c3nn4c(CO)nnc4s3)ccc(-c3ccn[nH]3)c2c1
C18H14N6OS
MolWeight362.42
TPSA91.99
logP3.2
QED0.51
SAscore2.85
Similarity0.5
Cn1ccc2c(-c3nn4c(-c5ccn[nH]5)nnc4ccccs3)cccc21
C19H15N7S
MolWeight373.45
TPSA76.69
logP3.86
QED0.51
SAscore3.27
Similarity0.48
O=C(C=Nn1c(-c2ccccc2)nnc1-c1ccn[nH]1)c1ccc2c(c1)C2
C20H14N6O
MolWeight354.37
TPSA88.82
logP2.96
QED0.39
SAscore2.83
Similarity0.46
C1=NNC2C(c3noc(-c4ccc5c(c4)Cc4ccccc4-5)n3)=CN=C12
C20H13N5O
MolWeight339.36
TPSA75.67
logP3.06
QED0.61
SAscore3.7
Similarity0.46
c1ccc2c(c1)CCN(c1nnc(-c3cc(-c4ccn[nH]4)cs3)s1)C2
C18H15N5S2
MolWeight365.49
TPSA57.7
logP4.22
QED0.59
SAscore2.84
Similarity0.43
Cc1c(N=C(O)c2ccc3c(c2)Cc2ccccc2-3)cnn(C2=CC=N2)c1=O
C22H16N4O2
MolWeight368.4
TPSA79.84
logP3.64
QED0.44
SAscore3.12
Similarity0.39
CCn1c(-c2cccc(C3=NSC=CC=C3)c2)nnc1-c1ccn[nH]1
C18H16N6S
MolWeight348.44
TPSA71.75
logP3.88
QED0.73
SAscore3.37
Similarity0.37
O=c1[nH]cncc1CCCNS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2
C20H19N3O3S
MolWeight381.46
TPSA91.92
logP2.25
QED0.5
SAscore2.47
Similarity0.36
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)356.41
???
Molecular Refractivity (MR)99.919
???
Volume292
???
Density1.221
???
pKa5.823
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot2
???
nRing6
???
MaxRing13
???
nHet7
???
fChar0
???
nRig29
???
Flexibility0.069
???
Stereo Centers0
???
TPSA71.76
???
logS-4.556
???
logP3.814
???
Medicinal Chemistry
QED0.512
???
SAscore2.688
???
SCscore4.769
???
Fsp30.053
???
NPscore-2.012
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.052
???
MDCK Permeability-5.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB100.000%
???
VD2.436
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+
???
Excretion
CL0.61
???
T1/20.01
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.782
???
IGC502.185
???
LC50FM5.719
???
LC50DM8.181
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???