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Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Optimized 10
CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
C8H8N2O4
MolWeight196.16
TPSA86.28
logP2.06
QED0.55
SAscore2.0
Similarity0.69
Cc1ccc([N+](=O)[O-])cc1-c1ccc([N+](=O)[O-])cc1
C13H10N2O4
MolWeight258.23
TPSA86.28
logP3.48
QED0.62
SAscore1.83
Similarity0.51
Cc1ccc([N+](=O)[O-])cc1-c1nccc([N+](=O)[O-])n1
C11H8N4O4
MolWeight260.21
TPSA112.06
logP2.27
QED0.62
SAscore2.52
Similarity0.51
Cc1ccccc1Sc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
C13H10N2O4S
MolWeight290.3
TPSA86.28
logP3.96
QED0.63
SAscore2.2
Similarity0.51
Cc1ccc(-c2ccnc([N+](=O)[O-])c2C)cc1[N+](=O)[O-]
C13H11N3O4
MolWeight273.25
TPSA99.17
logP3.18
QED0.63
SAscore2.45
Similarity0.49
CCN1CC[C@@H]([N+](=O)[O-])C[C@H]1c1ccc(C)c([N+](=O)[O-])c1
C14H19N3O4
MolWeight293.32
TPSA89.52
logP2.71
QED0.63
SAscore3.52
Similarity0.44
Cc1ccc([N+](=O)[O-])cc1N1CCCS1(=O)=O
C10H12N2O4S
MolWeight256.28
TPSA80.52
logP1.44
QED0.59
SAscore2.42
Similarity0.43
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC(C)C1
C11H14N2O4S
MolWeight270.31
TPSA80.52
logP1.54
QED0.62
SAscore2.08
Similarity0.42
Cc1ccc(N2CCOCC2)cc1[N+](=O)[O-]
C11H14N2O3
MolWeight222.24
TPSA55.61
logP1.74
QED0.56
SAscore1.93
Similarity0.41
Cc1ccc(-c2cccnc2)cc1[N+](=O)[O-]
C12H10N2O2
MolWeight214.22
TPSA56.03
logP2.96
QED0.57
SAscore1.83
Similarity0.41
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)182.13
???
Molecular Refractivity (MR)44.488
???
Volume150
???
Density1.214
???
pKa8.73
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot2
???
nRing1
???
MaxRing6
???
nHet6
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers0
???
TPSA86.28
???
logS-3.232
???
logP1.811
???
Medicinal Chemistry
QED0.515
???
SAscore1.849
???
SCscore1.393
???
Fsp30.143
???
NPscore-1.655
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.237
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.194%
???
VD1.292
???
BBB Penetration-
???
Fu51.502%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate--
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.133
???
T1/20.182
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.739
???
IGC500.92
???
LC50FM4.152
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???