Pangu Molecule Optimizer: C10H13N5O4

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.

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O

Optimized 10

CC(C)OC[C@H]1C(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H]1O

C14H21N5O4

MolWeight

323.16

TPSA

128.54

logP

-0.04

QED

0.68

SAscore

3.91

Similarity

0.67

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1c1ccco1

C14H15N5O4

MolWeight

317.11

TPSA

132.45

logP

0.04

QED

0.62

SAscore

3.9

Similarity

0.65

Nc1ncnc2c1ncn2[C@@H]1OC(CO)[C@H](O)[C@@H]1c1ccccc1

C16H17N5O3

MolWeight

327.13

TPSA

119.31

logP

0.33

QED

0.64

SAscore

3.61

Similarity

0.63

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1Oc1ncc(O)cc1Cl

C15H15ClN6O5

MolWeight

394.08

TPSA

161.66

logP

0.07

QED

0.47

SAscore

3.97

Similarity

0.59

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)c2ccccc21

C16H17N5O4

MolWeight

343.13

TPSA

139.54

logP

-0.28

QED

0.5

SAscore

3.85

Similarity

0.59

Cc1cccc(Cl)c1O[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21

C17H18ClN5O4

MolWeight

391.1

TPSA

128.54

logP

1.63

QED

0.6

SAscore

3.74

Similarity

0.57

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1Oc1cn(C2CC2)cn1

C16H19N7O4

MolWeight

373.15

TPSA

146.36

logP

-0.11

QED

0.55

SAscore

4.19

Similarity

0.57

Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)C1Cl

C11H14ClN5O2

MolWeight

283.08

TPSA

110.08

logP

0.05

QED

0.67

SAscore

4.09

Similarity

0.56

Nc1ncnc2c1ncn2[C@H]1CCC[C@H](F)[C@@H](CO)O1

C12H16FN5O2

MolWeight

281.13

TPSA

99.08

logP

0.6

QED

0.84

SAscore

3.73

Similarity

0.55

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1c1ccc(Cl)c2c1CCC2

C19H20ClN5O3

MolWeight

401.13

TPSA

119.31

logP

1.37

QED

0.61

SAscore

3.97

Similarity

0.55

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	267.25	???
Molecular Refractivity (MR)	62.745	???
Volume	219	???
Density	1.22	???
pKa	7.12	???
Check Acid	base	???
nHA	9	???
nHD	4	???
nRot	2	???
nRing	3	???
MaxRing	9	???
nHet	9	???
fChar	0	???
nRig	15	???
Flexibility	0.133	???
Stereo Centers	4	???
TPSA	139.54	???
logS	-2.32	???
logP	-1.98	???
Medicinal Chemistry
QED	0.491	???
SAscore	3.531	???
SCscore	2.641	???
Fsp³	0.5	???
NPscore	1.314	???
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	1 alert(s)	???
Absorption
Caco-2 Permeability	-0.242	???
MDCK Permeability	-3.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	24.692%	???
VD	5.463	???
BBB Penetration	--	???
Fu	76.397%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.947	???
T_1/2	0.183	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	-	???
Environmental Toxicity
Bioconcentration Factors	0.272	???
IGC₅₀	-0.47	???
LC₅₀FM	3.225	???
LC₅₀DM	8.891	???
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	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???