ID: ALA2269951

Max Phase: Preclinical

Molecular Formula: C12H8N4O2

Molecular Weight: 240.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc2nc(-c3ccccn3)[nH]c12

Standard InChI:  InChI=1S/C12H8N4O2/c17-16(18)10-6-3-5-8-11(10)15-12(14-8)9-4-1-2-7-13-9/h1-7H,(H,14,15)

Standard InChI Key:  BPAFANIUHDELSR-UHFFFAOYSA-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: 240.22

Molecular Weight (Monoisotopic): 240.0647

AlogP: 2.53

#Rotatable Bonds: 2

Polar Surface Area: 84.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.22

CX Basic pKa: 1.03

CX LogP: 2.39

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.55

Np Likeness Score: -1.60

References

1. HISANO T, ICHIKAWA M, TSUMOTO K, TASAKI M.  (1992)  Synthesis of benzoxazoles, benzothiazoles and benzimidazoles and evaluation of their antifungal, insecticidal and herbicidal activities.,  30  (8): [10.1248/cpb.30.2996]

Source

Source(1):

• Scientific Literature