Pangu Molecule Optimizer: C9H11FN6O4

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-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C(F)C1O

Optimized 10

[N-]=[N+]=N[C@@]1(CO)CC(F)C(O)[C@H](n2cc(F)c(Cl)nc2=O)O1

C10H10ClF2N5O4

MolWeight

337.67

TPSA

133.34

logP

0.65

QED

0.36

SAscore

5.08

Similarity

0.41

C#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1c1ccccc1

C17H17N3O4

MolWeight

327.34

TPSA

110.6

logP

-0.14

QED

0.68

SAscore

4.08

Similarity

0.41

N#C[C@]1(CO)O[C@@H](n2ccc(Cl)nc2=O)C(O)C1(Cl)Cl

C10H8Cl3N3O4

MolWeight

340.55

TPSA

108.37

logP

0.21

QED

0.59

SAscore

4.7

Similarity

0.37

C13H21FN4O3

MolWeight

300.33

TPSA

104.61

logP

-0.15

QED

0.67

SAscore

4.43

Similarity

0.37

CNC(=O)N[C@@]1(CO)C[C@H](n2ccc(N)nc2=O)C1Br

C11H16BrN5O3

MolWeight

346.19

TPSA

122.27

logP

-0.81

QED

0.53

SAscore

4.36

Similarity

0.35

[N-]=[N+]=N[C@@]1(COc2ccc(N)nc2O)CC(O)[C@H](CO)O1

C11H15N5O5

MolWeight

297.27

TPSA

166.82

logP

-0.1

QED

0.33

SAscore

4.74

Similarity

0.33

NC[C@@]1(CO)C([N+](=O)[O-])=CC=C(F)C1n1ccc(N)nc1=O

C12H14FN5O4

MolWeight

311.27

TPSA

150.3

logP

-0.67

QED

0.49

SAscore

4.49

Similarity

0.33

[N-]=[N+]=N[C@]1(CO)O[C@H](Nc2cnc(N)nc2)C(=O)NC2=CC21

C11H12N8O3

MolWeight

304.27

TPSA

171.15

logP

-0.54

QED

0.33

SAscore

4.91

Similarity

0.32

[N-]=[N+]=N[C@]1(CO)CNC(N)C(F)C(=O)N1c1cccs1

C10H13FN6O2S

MolWeight

300.32

TPSA

127.35

logP

0.31

QED

0.42

SAscore

5.15

Similarity

0.3

CC1C(O)[C@H](NC(=O)Cn2ccc(N)c2)C[C@@]1(CO)N=[N+]=[N-]

C13H20N6O3

MolWeight

308.34

TPSA

149.27

logP

-0.0

QED

0.34

SAscore

4.85

Similarity

0.3

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	286.22	???
Molecular Refractivity (MR)	62.897	???
Volume	223	???
Density	1.283	???
pKa	7.767	???
Check Acid	base	???
nHA	8	???
nHD	3	???
nRot	3	???
nRing	2	???
MaxRing	6	???
nHet	11	???
fChar	0	???
nRig	14	???
Flexibility	0.214	???
Stereo Centers	4	???
TPSA	159.36	???
logS	-2.091	???
logP	-0.948	???
Medicinal Chemistry
QED	0.369	???
SAscore	4.583	???
SCscore	4.091	???
Fsp³	0.556	???
NPscore	0.896	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	1 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.064	???
MDCK Permeability	-3.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	17.559%	???
VD	1.099	???
BBB Penetration	++	???
Fu	74.289%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	--	???
Excretion
CL	0.856	???
T_1/2	0.497	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	++	???
FDAMDD	++	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.322	???
IGC₅₀	1.728	???
LC₅₀FM	4.206	???
LC₅₀DM	8.949	???
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	8 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???