ID: ALA2334424

Max Phase: Preclinical

Molecular Formula: C16H14N4O2

Molecular Weight: 294.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H14N4O2/c1-22-13-8-6-12(7-9-13)19-20-15(16(18)21)14-5-3-2-4-11(14)10-17/h2-9,15H,1H3,(H2,18,21)/b20-19+

Standard InChI Key:  QLKGEIQGBFTGLU-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: 294.31

Molecular Weight (Monoisotopic): 294.1117

AlogP: 2.88

#Rotatable Bonds: 5

Polar Surface Area: 100.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.12

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -0.82

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