Pangu Molecule Optimizer: C8H7N3O2

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

Nc1ccc2c(=O)[nH][nH]c(=O)c2c1

Optimized 10

C12H11N3O3

MolWeight

245.08

TPSA

111.97

logP

0.52

QED

0.51

SAscore

2.91

Similarity

0.59

Nc1ccc2c(=O)[nH][nH]c(=O)c3cc(Cl)ccc3[nH]c(=O)c2c1

C15H11ClN4O3

MolWeight

330.05

TPSA

124.6

logP

1.7

QED

0.47

SAscore

2.87

Similarity

0.56

C13H12ClN3O2

MolWeight

277.06

TPSA

91.74

logP

2.24

QED

0.69

SAscore

2.68

Similarity

0.54

C=C1C=CC=c2[nH]c(=O)c3cc(N)ccc3c(=O)[nH][nH]c(=O)c2=C1

C17H14N4O3

MolWeight

322.11

TPSA

124.6

logP

-0.56

QED

0.48

SAscore

3.89

Similarity

0.51

Cc1n[nH]c(=O)c2ccc(N)cc2c2c(=O)[nH]c(=O)c1=2

C13H10N4O3

MolWeight

270.08

TPSA

121.7

logP

0.07

QED

0.48

SAscore

2.92

Similarity

0.47

Nc1ccc2ccc(=O)[nH][nH]c(=O)c3ccc(N)cc3c(=O)c2c1

C17H14N4O3

MolWeight

322.11

TPSA

134.83

logP

1.11

QED

0.46

SAscore

2.98

Similarity

0.45

Nc1ccc2c(=O)[nH]c(=O)c3ccc(Cl)c(F)c3c2c1

C14H8ClFN2O2

MolWeight

290.03

TPSA

75.95

logP

2.66

QED

0.62

SAscore

2.44

Similarity

0.44

C13H11N3O3

MolWeight

257.08

TPSA

100.97

logP

0.78

QED

0.69

SAscore

3.46

Similarity

0.43

Nc1ccc2c(=O)[nH][nH]c(=O)c2c1OC12C=CC=C1C2

C14H11N3O3

MolWeight

269.08

TPSA

100.97

logP

1.21

QED

0.7

SAscore

4.07

Similarity

0.41

Nc1ccc2c(=O)[nH][nH]c(=O)c2c1OCc1ccc2c(=O)[nH][nH]c(=O)c2c1

C17H13N5O5

MolWeight

367.09

TPSA

166.69

logP

0.38

QED

0.32

SAscore

2.93

Similarity

0.4

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	177.16	???
Molecular Refractivity (MR)	49.602	???
Volume	146	???
Density	1.213	???
pKa	8.12	???
Check Acid	base	???
nHA	3	???
nHD	3	???
nRot	0	???
nRing	2	???
MaxRing	10	???
nHet	5	???
fChar	0	???
nRig	13	???
Flexibility	0.0	???
Stereo Centers	0	???
TPSA	91.74	???
logS	-3.509	???
logP	-0.201	???
Medicinal Chemistry
QED	0.486	???
SAscore	2.423	???
SCscore	2.291	???
Fsp³	0.0	???
NPscore	-0.268	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.687	???
MDCK Permeability	-2.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	46.883%	???
VD	0.707	???
BBB Penetration	---	???
Fu	76.183%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.933	???
T_1/2	0.003	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	0.286	???
IGC₅₀	-0.084	???
LC₅₀FM	3.549	???
LC₅₀DM	9.642	???
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 Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???