ID: ALA3213473

Max Phase: Preclinical

Molecular Formula: C12H17N3O3

Molecular Weight: 251.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/C(=N\NC(N)=O)c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C12H17N3O3/c1-4-9(14-15-12(13)16)8-5-6-10(17-2)11(7-8)18-3/h5-7H,4H2,1-3H3,(H3,13,15,16)/b14-9+

Standard InChI Key:  NKJZUUWMBHYQJZ-NTEUORMPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 251.29

Molecular Weight (Monoisotopic): 251.1270

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 85.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.82

CX Basic pKa: 1.22

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -1.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays