ID: ALA3193645

Max Phase: Preclinical

Molecular Formula: C15H12N4O2

Molecular Weight: 280.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)N/N=C1\c2ccccc2-c2c(C(N)=O)cccc21

Standard InChI:  InChI=1S/C15H12N4O2/c16-14(20)11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)18-19-15(17)21/h1-7H,(H2,16,20)(H3,17,19,21)/b18-13+

Standard InChI Key:  UICDAVFGTSJZOJ-QGOAFFKASA-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: 280.29

Molecular Weight (Monoisotopic): 280.0960

AlogP: 1.19

#Rotatable Bonds: 2

Polar Surface Area: 110.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa: 1.17

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.61

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays