ID: ALA2334124

Max Phase: Preclinical

Molecular Formula: C16H12N4

Molecular Weight: 260.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/N=N/C(C#N)c2ccccc2C#N)cc1

Standard InChI:  InChI=1S/C16H12N4/c1-12-6-8-14(9-7-12)19-20-16(11-18)15-5-3-2-4-13(15)10-17/h2-9,16H,1H3/b20-19+

Standard InChI Key:  ADEOPUGEQYQSIE-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: 260.30

Molecular Weight (Monoisotopic): 260.1062

AlogP: 4.22

#Rotatable Bonds: 3

Polar Surface Area: 72.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.06

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