BackBack |Pangu Molecule Optimizer
N=CO
N=CO
Optimized 10
CC(O)=NOC=NOC=N
C4H7N3O3
MolWeight145.12
TPSA87.26
logP0.46
QED0.34
SAscore5.04
Similarity0.14
N=CON=Cn1cccc1O
C6H7N3O2
MolWeight153.14
TPSA70.6
logP0.61
QED0.38
SAscore4.55
Similarity0.12
N=CON=CON=C(O)C1CS1
C5H7N3O3S
MolWeight189.2
TPSA87.26
logP0.56
QED0.29
SAscore5.53
Similarity0.11
N=CON=C1N=CC=C1[C@@H](N)O
C6H8N4O2
MolWeight168.16
TPSA104.05
logP-0.79
QED0.22
SAscore5.22
Similarity0.11
N=COOC1NC=CC(S)=C1O
C6H8N2O3S
MolWeight188.21
TPSA74.57
logP0.68
QED0.17
SAscore5.53
Similarity0.11
N=CON=C1OC(CO)C(O)=C1O
C6H8N2O5
MolWeight188.14
TPSA115.36
logP-0.36
QED0.27
SAscore4.93
Similarity0.11
N=CNC=C1OC(=O)C1(O)C(F)(F)F
C6H5F3N2O3
MolWeight210.11
TPSA82.41
logP-0.12
QED0.34
SAscore4.79
Similarity0.11
N=CON=CON=C(O)C1=CC=C1
C7H7N3O3
MolWeight181.15
TPSA87.26
logP0.94
QED0.38
SAscore4.85
Similarity0.11
CC(O)c1c2oc(=NOC=N)c-2c1O
C8H8N2O4
MolWeight196.16
TPSA99.04
logP0.46
QED0.38
SAscore4.77
Similarity0.1
N=Cc1ncccc1OC(=O)C(O)CO
C9H10N2O4
MolWeight210.19
TPSA103.5
logP-0.66
QED0.45
SAscore3.6
Similarity0.09
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)45.04
???
Molecular Refractivity (MR)11.412
???
Volume44
???
Density1.024
???
pKa9.258
???
Check Acidacid
???
nHA1
???
nHD2
???
nRot0
???
nRing0
???
MaxRing0
???
nHet2
???
fChar0
???
nRig1
???
Flexibility0.0
???
Stereo Centers0
???
TPSA44.08
???
logS-0.138
???
logP0.151
???
Medicinal Chemistry
QED0.295
???
SAscore4.376
???
SCscore1.56
???
Fsp30.0
???
NPscore1.407
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.756
???
MDCK Permeability-5.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB0.000%
???
VD0.812
???
BBB Penetration-
???
Fu90.804%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.188
???
T1/20.001
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion-
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors-0.54
???
IGC50-0.346
???
LC50FM3.004
???
LC50DM7.976
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???