ID: ALA2334423

Max Phase: Preclinical

Molecular Formula: C16H14N4O

Molecular Weight: 278.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H14N4O/c1-11-6-8-13(9-7-11)19-20-15(16(18)21)14-5-3-2-4-12(14)10-17/h2-9,15H,1H3,(H2,18,21)/b20-19+

Standard InChI Key:  AKUOOEHXUBGBLP-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: 278.31

Molecular Weight (Monoisotopic): 278.1168

AlogP: 3.18

#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: 11.12

CX Basic pKa:

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.87

Np Likeness Score: -0.98

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