ID: ALA2334126

Max Phase: Preclinical

Molecular Formula: C15H9N5O2

Molecular Weight: 291.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1C(C#N)/N=N/c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C15H9N5O2/c16-9-11-3-1-2-4-14(11)15(10-17)19-18-12-5-7-13(8-6-12)20(21)22/h1-8,15H/b19-18+

Standard InChI Key:  LPZBYVZWFFJWTC-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: 291.27

Molecular Weight (Monoisotopic): 291.0756

AlogP: 3.82

#Rotatable Bonds: 4

Polar Surface Area: 115.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -1.30

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