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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
Optimized 10
O=C(CNC(=O)Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
C14H15N5O4
MolWeight317.11
TPSA119.16
logP0.23
QED0.56
SAscore2.19
Similarity0.83
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1F
C12H11FN4O3
MolWeight278.08
TPSA90.06
logP0.96
QED0.66
SAscore2.25
Similarity0.72
CC(Cl)(CNC(=O)Cn1ccnc1[N+](=O)[O-])c1ccccc1
C14H15ClN4O3
MolWeight322.08
TPSA90.06
logP1.08
QED0.5
SAscore3.14
Similarity0.69
O=C(Cn1ccnc1[N+](=O)[O-])NCc1cn(Cc2ccccc2)nc1Br
C16H15BrN6O3
MolWeight418.04
TPSA107.88
logP1.71
QED0.47
SAscore2.68
Similarity0.68
O=C(Cn1ccnc1[N+](=O)[O-])NCc1cccc2ccccc12
C16H14N4O3
MolWeight310.11
TPSA90.06
logP1.87
QED0.58
SAscore2.21
Similarity0.67
O=C(Cn1ccnc1[N+](=O)[O-])NC[C@@H]1CCN(Cc2ccccc2)C1
C17H21N5O3
MolWeight343.16
TPSA93.3
logP1.15
QED0.61
SAscore2.74
Similarity0.66
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccc(-c2ccccc2Cl)cc1
C18H15ClN4O3
MolWeight370.08
TPSA90.06
logP2.91
QED0.53
SAscore2.2
Similarity0.64
O=C(Cn1ccnc1-c1cccnc1[N+](=O)[O-])NCc1ccccc1
C17H15N5O3
MolWeight337.12
TPSA102.95
logP1.68
QED0.55
SAscore2.36
Similarity0.64
O=C(Cn1ccnc1[N+](=O)[O-])NCC(Cc1ccccc1)n1cccc1
C18H19N5O3
MolWeight353.15
TPSA94.99
logP1.3
QED0.5
SAscore3.12
Similarity0.63
O=C(Cn1ccnc1[N+](=O)[O-])Nc1cn(Cc2ccccc2)nc1Cl
C15H13ClN6O3
MolWeight360.07
TPSA107.88
logP1.64
QED0.54
SAscore2.62
Similarity0.62
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)260.25
???
Molecular Refractivity (MR)67.17
???
Volume226
???
Density1.152
???
pKa7.285
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot5
???
nRing2
???
MaxRing6
???
nHet7
???
fChar0
???
nRig13
???
Flexibility0.385
???
Stereo Centers0
???
TPSA90.06
???
logS-2.417
???
logP1.108
???
Medicinal Chemistry
QED0.644
???
SAscore2.091
???
SCscore2.794
???
Fsp30.167
???
NPscore-1.418
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.776
???
MDCK Permeability9.4e-07
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB39.301%
???
VD0.715
???
BBB Penetration+++
???
Fu47.981%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.655
???
T1/20.253
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.825
???
IGC500.36
???
LC50FM4.277
???
LC50DM8.434
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???