Pangu Molecule Optimizer: C8H4N4O6

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.

O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O

Optimized 10

O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c(=O)c1=O

C9H4N4O7

MolWeight

280.01

TPSA

169.07

logP

-0.15

QED

0.42

SAscore

2.73

Similarity

0.84

O=c1[nH]c2cc(C3CC3)c([N+](=O)[O-])cc2[nH]c1=O

C11H9N3O4

MolWeight

247.06

TPSA

108.86

logP

1.13

QED

0.47

SAscore

2.56

Similarity

0.62

O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2cc1Cl

C9H4ClN3O5

MolWeight

268.98

TPSA

119.14

logP

2.06

QED

0.66

SAscore

2.55

Similarity

0.6

O=c1cc2sc([nH]c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]c2=O)c1[N+](=O)[O-]

C12H5N5O8S

MolWeight

378.99

TPSA

195.14

logP

1.38

QED

0.51

SAscore

4.01

Similarity

0.59

CC(C)n1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21

C11H10N4O6

MolWeight

294.06

TPSA

141.14

logP

1.41

QED

0.51

SAscore

2.7

Similarity

0.58

O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]ccc([N+](=O)[O-])c1F

C11H6FN5O7

MolWeight

339.03

TPSA

178.07

logP

1.47

QED

0.63

SAscore

3.36

Similarity

0.58

O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=NCC1CCCC1

C14H15N5O5

MolWeight

333.11

TPSA

147.29

logP

2.18

QED

0.65

SAscore

3.15

Similarity

0.58

O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=Nc1ccccc1

C14H9N5O5

MolWeight

327.06

TPSA

147.29

logP

1.9

QED

0.56

SAscore

2.88

Similarity

0.58

O=c1[nH]c2cc(C3CC3)c([N+](=O)[O-])cc2[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O

C17H12N6O8

MolWeight

428.07

TPSA

210.93

logP

2.0

QED

0.32

SAscore

3.39

Similarity

0.57

Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c(=O)c2ccc([N+](=O)[O-])cc21

C16H10N6O9

MolWeight

430.05

TPSA

217.14

logP

0.78

QED

0.34

SAscore

3.21

Similarity

0.54

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	252.14	???
Molecular Refractivity (MR)	58.498	???
Volume	184	???
Density	1.37	???
pKa	8.609	???
Check Acid	base	???
nHA	6	???
nHD	2	???
nRot	2	???
nRing	2	???
MaxRing	10	???
nHet	10	???
fChar	0	???
nRig	15	???
Flexibility	0.133	???
Stereo Centers	0	???
TPSA	152.0	???
logS	-3.575	???
logP	0.033	???
Medicinal Chemistry
QED	0.437	???
SAscore	2.555	???
SCscore	1.88	???
Fsp³	0.0	???
NPscore	-0.807	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.218	???
MDCK Permeability	-2.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	71.815%	???
VD	0.526	???
BBB Penetration	--	???
Fu	58.638%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.601	???
T_1/2	0.006	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	+	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	+++	???
Environmental Toxicity
Bioconcentration Factors	0.391	???
IGC₅₀	0.667	???
LC₅₀FM	4.602	???
LC₅₀DM	8.445	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	2 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???