Pangu Molecule Optimizer: C15H22N4O

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.

C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1

Optimized 10

C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]c1=N

C16H23N5O

MolWeight

301.19

TPSA

121.64

logP

0.72

QED

0.69

SAscore

3.78

Similarity

0.76

C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(=O)C(C)(C)C)cc2[nH]1

C16H22N4O2

MolWeight

302.17

TPSA

114.86

logP

1.09

QED

0.75

SAscore

3.43

Similarity

0.73

C[C@@H](C(N)=O)[C@H](N)c1cnc2cc(C(C)(C)C)ccc2n1

C16H22N4O

MolWeight

286.18

TPSA

94.89

logP

2.05

QED

0.9

SAscore

3.39

Similarity

0.63

C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2c(=O)n1C

C17H24N4O2

MolWeight

316.19

TPSA

104.0

logP

1.15

QED

0.89

SAscore

3.31

Similarity

0.59

C[C@@H](C(N)=O)[C@H](N)c1nnc2ccccn2c2ccc(C(C)(C)C)cc2[nH]1

C20H26N6O

MolWeight

366.22

TPSA

115.09

logP

2.06

QED

0.66

SAscore

3.6

Similarity

0.57

Cc1ccc(-n2c([C@@H](N)[C@@H](C)C(N)=O)nc3ccc(C(C)(C)C)cc32)[nH]1

C20H27N5O

MolWeight

353.22

TPSA

102.72

logP

2.94

QED

0.67

SAscore

3.84

Similarity

0.56

Cc1ccc(-c2ccc3nc([C@H](N)[C@H](C)C(N)=O)[nH]c3c2)c(C)c1

C19H22N4O

MolWeight

322.18

TPSA

97.79

logP

2.88

QED

0.69

SAscore

3.17

Similarity

0.55

CC1=CNc2cc(C(C)(C)C)ccc2N=C1[C@@H](N)[C@@H](C)C(N)=O

C18H26N4O

MolWeight

314.21

TPSA

93.5

logP

2.47

QED

0.8

SAscore

3.96

Similarity

0.54

C[C@@H](C(N)=O)[C@H](N)c1ncccc1-c1nc2ccc(C(C)(C)C)cc2n1C

C21H27N5O

MolWeight

365.22

TPSA

99.82

logP

2.71

QED

0.74

SAscore

3.5

Similarity

0.5

C[C@@H](C(N)=O)[C@H](N)c1nc(C(C)(C)C)c2ccccc2n1

C16H22N4O

MolWeight

286.18

TPSA

94.89

logP

2.08

QED

0.9

SAscore

3.42

Similarity

0.49

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	274.37	???
Molecular Refractivity (MR)	80.081	???
Volume	266	???
Density	1.031	???
pKa	7.697	???
Check Acid	base	???
nHA	3	???
nHD	3	???
nRot	3	???
nRing	2	???
MaxRing	9	???
nHet	5	???
fChar	0	???
nRig	11	???
Flexibility	0.273	???
Stereo Centers	2	???
TPSA	97.79	???
logS	-3.407	???
logP	1.982	???
Medicinal Chemistry
QED	0.798	???
SAscore	3.324	???
SCscore	3.582	???
Fsp³	0.467	???
NPscore	-1.002	???
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	1.196	???
MDCK Permeability	2.5e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	51.897%	???
VD	1.393	???
BBB Penetration	+	???
Fu	60.357%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	--	???
Excretion
CL	1.705	???
T_1/2	0.514	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.17	???
IGC₅₀	0.547	???
LC₅₀FM	4.578	???
LC₅₀DM	10.395	???
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	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	1 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	---	???