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N=C(N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1
N=C(N)c1ccc2nc(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)[nH]c2c1
Optimized 10
N=C(N)c1ccc2nc(-c3cc(CCF)ccc3-c3ccccc3)[nH]c2c1
C22H19FN4
MolWeight358.16
TPSA78.55
logP4.14
QED0.36
SAscore2.39
Similarity0.7
N=C(N)c1ccc2nc(-c3cc(CCO)cc(C4=CC4)c3O)[nH]c2c1
C19H18N4O2
MolWeight334.14
TPSA119.01
logP2.87
QED0.36
SAscore2.92
Similarity0.63
N=C(N)c1ccc2nc(-c3cc(CCC(N)=O)cc(-c4ncccc4Cl)c3O)[nH]c2c1
C22H19ClN6O2
MolWeight434.13
TPSA154.76
logP2.79
QED0.23
SAscore2.79
Similarity0.59
N=C(N)c1ccc2nc(C3=CC(c4ccccc4)=CC(c4nncn4N)=CC=C3)[nH]c2c1
C24H20N8
MolWeight420.18
TPSA135.28
logP2.23
QED0.23
SAscore3.32
Similarity0.48
[NH]Cc1c(C(N)=O)cc(Cc2ccccc2)cc1-c1ncc2ccc(=N)[nH]cc1-2
C23H20N5O
MolWeight382.17
TPSA119.42
logP2.78
QED0.49
SAscore3.2
Similarity0.37
N=C(N)c1ccc2nc(CCO)cc(C3=CC3)c2c1
C15H15N3O
MolWeight253.12
TPSA82.99
logP1.42
QED0.57
SAscore2.73
Similarity0.34
N=C(N)c1ccc2nc(C3=CC(CCF)=CC=CC=C3)[nH]c2c1O
C18H17FN4O
MolWeight324.14
TPSA98.78
logP3.43
QED0.51
SAscore3.72
Similarity0.33
N=CCC1NC(=CC=CC(=N)N)c2ccc(-c3ccccc3)cc21
C20H20N4
MolWeight316.17
TPSA85.75
logP3.26
QED0.5
SAscore3.82
Similarity0.31
Cc1ccc(-c2ccccc2)cc1C(CC=N)NC1=CC=CC(c2c(C(=N)N)ccc(-c3ccccc3)c2O)C1
C35H34N4O
MolWeight526.27
TPSA105.98
logP7.63
QED0.11
SAscore4.01
Similarity0.3
N=C(N)c1ccc2nc(CCF)ccc2c1O
C12H12FN3O
MolWeight233.1
TPSA82.99
logP1.48
QED0.56
SAscore2.71
Similarity0.3
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)372.45
???
Molecular Refractivity (MR)111.106
???
Volume339
???
Density1.099
???
pKa8.716
???
Check Acidacid
???
nHA3
???
nHD5
???
nRot5
???
nRing4
???
MaxRing9
???
nHet6
???
fChar1
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA126.42
???
logS-4.108
???
logP2.671
???
Medicinal Chemistry
QED0.273
???
SAscore2.902
???
SCscore4.537
???
Fsp30.091
???
NPscore-0.243
???
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 Permeability-0.527
???
MDCK Permeability6.0e-06
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB88.024%
???
VD2.444
???
BBB Penetration---
???
Fu11.945%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate--
???
Excretion
CL0.631
???
T1/20.12
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization++
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.429
???
IGC502.191
???
LC50FM5.106
???
LC50DM5.934
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor-
???