Pangu Molecule Optimizer: C10H11ClFN5O3

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.

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F

Optimized 10

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1Cl

C11H13Cl2N5O4

MolWeight

349.03

TPSA

139.54

logP

-0.14

QED

0.41

SAscore

4.08

Similarity

0.74

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1c1ccc(Cl)s1

C14H13Cl2N5O3S

MolWeight

401.01

TPSA

119.31

logP

1.99

QED

0.57

SAscore

4.1

Similarity

0.64

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1c1ccccc1

C16H16ClN5O3

MolWeight

361.09

TPSA

119.31

logP

1.2

QED

0.6

SAscore

3.72

Similarity

0.64

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)CC=C1F

C12H13ClFN5O3

MolWeight

329.07

TPSA

119.31

logP

0.34

QED

0.69

SAscore

4.16

Similarity

0.61

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1Sc1ccc(Cl)cn1

C15H14Cl2N6O3S

MolWeight

428.02

TPSA

132.2

logP

1.86

QED

0.53

SAscore

4.09

Similarity

0.6

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OC=CCO[C@@H]21

C13H14ClN5O4

MolWeight

339.07

TPSA

117.54

logP

-0.05

QED

0.75

SAscore

4.37

Similarity

0.59

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1c1nc2ccccc2s1

C17H15ClN6O3S

MolWeight

418.06

TPSA

132.2

logP

1.95

QED

0.43

SAscore

3.94

Similarity

0.57

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)C=C1F

C10H9ClFN5O2

MolWeight

285.04

TPSA

99.08

logP

0.61

QED

0.79

SAscore

3.91

Similarity

0.57

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)CO[C@@H]1C(F)(F)F

C11H11ClF3N5O3

MolWeight

353.05

TPSA

108.31

logP

1.09

QED

0.77

SAscore

4.09

Similarity

0.55

Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1c1cc(Cl)c(Cl)cc1C1CC1

C19H18Cl3N5O3

MolWeight

469.05

TPSA

119.31

logP

3.73

QED

0.5

SAscore

4.06

Similarity

0.55

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	303.68	???
Molecular Refractivity (MR)	66.644	???
Volume	231	???
Density	1.315	???
pKa	5.995	???
Check Acid	base	???
nHA	8	???
nHD	3	???
nRot	2	???
nRing	3	???
MaxRing	9	???
nHet	10	???
fChar	0	???
nRig	15	???
Flexibility	0.133	???
Stereo Centers	4	???
TPSA	119.31	???
logS	-2.447	???
logP	-0.349	???
Medicinal Chemistry
QED	0.649	???
SAscore	3.871	???
SCscore	3.125	???
Fsp³	0.5	???
NPscore	0.625	???
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	0.272	???
MDCK Permeability	-9.0e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	24.625%	???
VD	8.733	???
BBB Penetration	-	???
Fu	85.032%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	-	???
Excretion
CL	1.311	???
T_1/2	0.85	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.279	???
IGC₅₀	0.013	???
LC₅₀FM	3.642	???
LC₅₀DM	8.627	???
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	6 alert(s)	???
Aquatic Toxicity Rule	3 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???