ID: ALA2334125

Max Phase: Preclinical

Molecular Formula: C16H12N4O

Molecular Weight: 276.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/N=N/C(C#N)c2ccccc2C#N)cc1

Standard InChI:  InChI=1S/C16H12N4O/c1-21-14-8-6-13(7-9-14)19-20-16(11-18)15-5-3-2-4-12(15)10-17/h2-9,16H,1H3/b20-19+

Standard InChI Key:  HWDMBAJDAKMFKV-FMQUCBEESA-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: 276.30

Molecular Weight (Monoisotopic): 276.1011

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 81.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.89

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