ID: ALA2334127

Max Phase: Preclinical

Molecular Formula: C15H12N4O

Molecular Weight: 264.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1C(/N=N/c1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C15H12N4O/c16-10-11-6-4-5-9-13(11)14(15(17)20)19-18-12-7-2-1-3-8-12/h1-9,14H,(H2,17,20)/b19-18+

Standard InChI Key:  AFIWMQUFVBTQNH-VHEBQXMUSA-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: 264.29

Molecular Weight (Monoisotopic): 264.1011

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 91.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.11

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.83

References

1. Fadda AA, Afsah el-SM, Awad RS..  (2013)  Synthesis and antimicrobial activity of some new benzo and naphthonitrile derivatives.,  60  [PMID:23318903] [10.1016/j.ejmech.2012.11.017]

Source

Source(1):

• Scientific Literature