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Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1
Optimized 10
Cc1ccccc1C(=O)OCCn1c([N+](=O)[O-])cnc1C
C14H15N3O4
MolWeight289.11
TPSA87.26
logP1.96
QED0.48
SAscore2.28
Similarity0.73
Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1
C15H15N3O4
MolWeight301.11
TPSA87.26
logP2.79
QED0.35
SAscore2.38
Similarity0.71
Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)(C)c1ccccc1
C16H19N3O4
MolWeight317.14
TPSA87.26
logP2.5
QED0.46
SAscore2.5
Similarity0.7
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccc(Oc2ccccc2)cc1
C19H17N3O5
MolWeight367.12
TPSA96.49
logP3.46
QED0.36
SAscore2.2
Similarity0.68
Cc1ncc([N+](=O)[O-])n1CCOC(=O)CS(=O)(=O)NC(=O)c1ccccc1
C15H16N4O7S
MolWeight396.07
TPSA150.5
logP0.62
QED0.38
SAscore2.61
Similarity0.67
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1C1CC1
C16H17N3O4
MolWeight315.12
TPSA87.26
logP2.5
QED0.46
SAscore2.44
Similarity0.67
Cc1ncc([N+](=O)[O-])n1CC(=O)OCCc1ccccc1
C14H15N3O4
MolWeight289.11
TPSA87.26
logP1.97
QED0.46
SAscore2.26
Similarity0.64
Cc1ncc([N+](=O)[O-])n1CCOC(=O)C1C=Cc2ccccc21
C16H15N3O4
MolWeight313.11
TPSA87.26
logP2.4
QED0.48
SAscore3.34
Similarity0.64
Cc1cc(-c2ccccc2)ccc1C(=O)OCCn1c([N+](=O)[O-])cnc1C
C20H19N3O4
MolWeight365.14
TPSA87.26
logP3.64
QED0.38
SAscore2.3
Similarity0.63
Cc1ncc([N+](=O)[O-])n1CCOC(=O)C(C)(C)COc1ccccc1C(=O)O
C18H21N3O7
MolWeight391.14
TPSA133.79
logP2.27
QED0.39
SAscore2.65
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)275.09
???
Molecular Refractivity (MR)70.34
???
Volume265.99
???
Density1.03
???
Check Acidbase
???
nHA6
???
nHD0
???
nRot6
???
nRing2
???
MaxRing6
???
nHet7
???
fChar0
???
nRig13
???
Flexibility0.46
???
Stereo Centers0
???
TPSA87.26
???
logS-3.036
???
logP1.949
???
Medicinal Chemistry
QED0.47
???
SAscore2.18
???
SCscore2.546
???
Fsp30.23
???
NPscore-1.47
???
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 Permeability0.424
???
MDCK Permeability0.0
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB61.650%
???
VD0.829
???
BBB Penetration+++
???
Fu32.293%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate-
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL7.317
???
T1/20.015
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization+++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.393
???
IGC501.509
???
LC50FM5.167
???
LC50DM5.561
???
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 Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???