ID: ALA2269948

Max Phase: Preclinical

Molecular Formula: C13H11N3O

Molecular Weight: 225.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]c(-c3ccncc3)nc2c1

Standard InChI:  InChI=1S/C13H11N3O/c1-17-10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-8H,1H3,(H,15,16)

Standard InChI Key:  PRIOHFQTGJNBEP-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: 225.25

Molecular Weight (Monoisotopic): 225.0902

AlogP: 2.63

#Rotatable Bonds: 2

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.75

CX Basic pKa: 5.56

CX LogP: 1.91

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -1.13

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