ID: ALA2269947

Max Phase: Preclinical

Molecular Formula: C12H8N2O

Molecular Weight: 196.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2oc(-c3ccncc3)nc2c1

Standard InChI:  InChI=1S/C12H8N2O/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-8H

Standard InChI Key:  NSTYHODPDRPTRO-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: 196.21

Molecular Weight (Monoisotopic): 196.0637

AlogP: 2.89

#Rotatable Bonds: 1

Polar Surface Area: 38.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.83

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: -1.49

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