BackBack |Pangu Molecule Optimizer
Cc1cccc(-n2cnc3cc(N)ccc32)c1
Cc1cccc(-n2cnc3cc(N)ccc32)c1
Optimized 10
Cc1cccc(-n2cnc3cc(N)ccc3c2=O)c1
C15H13N3O
MolWeight251.11
TPSA60.91
logP2.22
QED0.67
SAscore2.02
Similarity0.75
Cc1cccc(-n2cnc3cc(-n4ccc(N)cc4=O)ccc32)c1
C19H16N4O
MolWeight316.13
TPSA65.84
logP2.53
QED0.62
SAscore2.42
Similarity0.66
Cc1cccc(-n2cnc3c(N)cccc32)c1
C14H13N3
MolWeight223.11
TPSA43.84
logP2.85
QED0.64
SAscore2.09
Similarity0.66
Cc1cccc(-n2cnc3cc(-n4cnc5cc(N)ccc54)c(N)cc32)c1
C21H18N6
MolWeight354.16
TPSA87.68
logP3.7
QED0.47
SAscore2.62
Similarity0.63
Cc1cccc(-n2cnc3cc(NC4C=C(N)C=CC4)ccc32)c1
C20H20N4
MolWeight316.17
TPSA55.87
logP3.59
QED0.77
SAscore3.25
Similarity0.61
Cc1cccc(-n2cnc3cc(C)c(N4CC(N)C4)cc32)c1
C18H20N4
MolWeight292.17
TPSA47.08
logP2.66
QED0.79
SAscore2.36
Similarity0.54
Cc1cccc(N2CCC[C@H](n3cnc4cc(N)ccc43)C(=O)N(C)C2)c1
C21H25N5O
MolWeight363.21
TPSA67.39
logP2.59
QED0.71
SAscore3.05
Similarity0.54
Cc1cccc(-n2cnc3cc(N)ccc3c2=Nc2cc3cc(C(N)=O)c2-3)c1
C22H17N5O
MolWeight367.14
TPSA99.29
logP3.31
QED0.48
SAscore2.94
Similarity0.52
Cc1cccc(-n2cnc3cc(N)ccc32)c1Cc1cccc(N2C=N2)c1
C22H19N5
MolWeight353.16
TPSA59.21
logP3.94
QED0.56
SAscore3.23
Similarity0.51
C=C(N)C=CS(=O)(=O)N=c1c2ccccc2ncn1-c1cccc(C)c1
C19H18N4O2S
MolWeight366.12
TPSA90.34
logP2.92
QED0.72
SAscore3.12
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)223.28
???
Molecular Refractivity (MR)70.219
???
Volume208
???
Density1.073
???
pKa6.858
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot1
???
nRing3
???
MaxRing9
???
nHet3
???
fChar0
???
nRig16
???
Flexibility0.062
???
Stereo Centers0
???
TPSA43.84
???
logS-3.593
???
logP2.916
???
Medicinal Chemistry
QED0.644
???
SAscore2.009
???
SCscore3.371
???
Fsp30.071
???
NPscore-1.783
???
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 Permeability1.395
???
MDCK Permeability3.4e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB81.580%
???
VD4.713
???
BBB Penetration+
???
Fu28.912%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL1.668
???
T1/20.141
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity++
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.541
???
IGC501.469
???
LC50FM4.451
???
LC50DM10.092
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???