Pangu Molecule Optimizer: C17H20N4O6

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.

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C

Optimized 10

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2c2c(C)cccc12

C21H22N4O6

MolWeight

426.15

TPSA

161.56

logP

-0.62

QED

0.21

SAscore

3.95

Similarity

0.7

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)C3=CC=C3)c2cc1C

C19H18N4O4

MolWeight

366.13

TPSA

121.1

logP

-0.19

QED

0.58

SAscore

3.88

Similarity

0.69

CC1=c2c(nc3c(=O)[nH]c(=O)nc-3n2C[C@H](O)[C@H](O)[C@H](O)CO)=C1

C14H16N4O6

MolWeight

336.11

TPSA

161.56

logP

-2.5

QED

0.36

SAscore

4.52

Similarity

0.66

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](C)C3CCC3)c2cc1C

C20H24N4O3

MolWeight

368.18

TPSA

100.87

logP

1.31

QED

0.69

SAscore

3.62

Similarity

0.65

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H]([C@H](O)[C@H](O)C(C)CCO)N3CCOC3)c2cc1C

C23H31N5O6

MolWeight

473.23

TPSA

153.8

logP

0.51

QED

0.32

SAscore

4.44

Similarity

0.61

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)C3=CC=C(C(F)(F)F)C3)c2cc1C

C21H19F3N4O4

MolWeight

448.14

TPSA

121.1

logP

1.52

QED

0.52

SAscore

4.18

Similarity

0.6

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)c3ccc(O)cc3)c2cc1C

C20H18N4O4

MolWeight

378.13

TPSA

121.1

logP

0.58

QED

0.47

SAscore

3.07

Similarity

0.59

Cc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)c1ccc(C)s1

C19H18N4O4S

MolWeight

398.1

TPSA

121.1

logP

0.63

QED

0.45

SAscore

3.64

Similarity

0.53

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)c3cnn(C)c3)c2cc1[C@H](C)[C@@H](C)O

C21H24N6O4

MolWeight

424.19

TPSA

138.92

logP

0.03

QED

0.4

SAscore

4.03

Similarity

0.52

Cc1cc2nc3c(=O)[nH]c(=O)cc-3n(C[C@H](O)[C@H](O)C3=CC=C3)c2cc1C

C20H19N3O4

MolWeight

365.14

TPSA

108.21

logP

0.47

QED

0.6

SAscore

3.92

Similarity

0.52

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	376.37	???
Molecular Refractivity (MR)	95.621	???
Volume	319	???
Density	1.18	???
pKa	6.986	???
Check Acid	base	???
nHA	9	???
nHD	5	???
nRot	5	???
nRing	3	???
MaxRing	14	???
nHet	10	???
fChar	0	???
nRig	18	???
Flexibility	0.278	???
Stereo Centers	3	???
TPSA	161.56	???
logS	-3.614	???
logP	-1.724	???
Medicinal Chemistry
QED	0.328	???
SAscore	3.791	???
SCscore	3.49	???
Fsp³	0.412	???
NPscore	0.065	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.017	???
MDCK Permeability	-1.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	72.350%	???
VD	0.454	???
BBB Penetration	---	???
Fu	39.646%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.319	???
T_1/2	0.372	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.065	???
IGC₅₀	1.668	???
LC₅₀FM	4.029	???
LC₅₀DM	6.733	???
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	3 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???