Pangu Molecule Optimizer: C16H16N4O

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.

N[C@H](Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1

Optimized 10

N[C@H](Cc1cnc[nH]1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1

C16H16N4O3S

MolWeight

344.09

TPSA

117.94

logP

0.43

QED

0.64

SAscore

2.7

Similarity

0.72

N[C@H](Cc1cnc[nH]1)C(=O)N=Cc1ccc2ccccc2c1

C17H16N4O

MolWeight

292.13

TPSA

84.13

logP

1.59

QED

0.72

SAscore

3.02

Similarity

0.69

N[C@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(c1)-c1ccccc1C2

C19H18N4O

MolWeight

318.15

TPSA

83.8

logP

1.51

QED

0.54

SAscore

2.71

Similarity

0.68

N[C@H](Cc1cnc[nH]1)C(=O)Nc1ccc2ccccc2c1Cl

C16H15ClN4O

MolWeight

314.09

TPSA

83.8

logP

1.78

QED

0.69

SAscore

2.67

Similarity

0.68

N[C@H](Cc1cnc[nH]1)C(=O)Nc1ccccc1-c1ccc2ccccc2c1

C22H20N4O

MolWeight

356.16

TPSA

83.8

logP

2.86

QED

0.51

SAscore

2.55

Similarity

0.67

N[C@H](Cc1cnc[nH]1)C(=O)NS(=O)(=O)C=Cc1ccc2ccccc2c1

C18H18N4O3S

MolWeight

370.11

TPSA

117.94

logP

1.36

QED

0.61

SAscore

2.98

Similarity

0.67

N[C@H](Cc1cnc[nH]1)C(=O)NC=CC=CCc1ccc2ccccc2c1

C21H22N4O

MolWeight

346.18

TPSA

83.8

logP

1.85

QED

0.58

SAscore

3.24

Similarity

0.65

N[C@H](Cc1cnc[nH]1)C(=O)Nc1cccc(-c2ccccn2)c1

C17H17N5O

MolWeight

307.14

TPSA

96.69

logP

0.88

QED

0.67

SAscore

2.58

Similarity

0.64

N[C@H](Cc1cnc[nH]1)C(=O)Nc1ccc2c(=O)c3ccccc3[nH]c2c1

C19H17N5O2

MolWeight

347.14

TPSA

116.66

logP

0.8

QED

0.42

SAscore

2.75

Similarity

0.64

C=CCNS(=O)(=O)c1cccc(NC(=O)[C@H](N)Cc2cnc[nH]2)c1

C15H19N5O3S

MolWeight

349.12

TPSA

129.97

logP

0.04

QED

0.51

SAscore

2.85

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	280.33	???
Molecular Refractivity (MR)	82.845	???
Volume	255	???
Density	1.099	???
pKa	6.556	???
Check Acid	base	???
nHA	3	???
nHD	3	???
nRot	4	???
nRing	3	???
MaxRing	10	???
nHet	5	???
fChar	0	???
nRig	17	???
Flexibility	0.235	???
Stereo Centers	1	???
TPSA	83.8	???
logS	-3.209	???
logP	2.071	???
Medicinal Chemistry
QED	0.684	???
SAscore	2.455	???
SCscore	3.545	???
Fsp³	0.125	???
NPscore	-0.732	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.922	???
MDCK Permeability	1.6e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	56.227%	???
VD	1.869	???
BBB Penetration	-	???
Fu	53.222%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	-	???
Excretion
CL	0.879	???
T_1/2	0.087	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.517	???
IGC₅₀	1.244	???
LC₅₀FM	4.909	???
LC₅₀DM	9.28	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	4 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	---	???