ID: ALA2440769

Max Phase: Preclinical

Molecular Formula: C11H8N2O2

Molecular Weight: 200.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1cncnc1)c1ccccc1O

Standard InChI:  InChI=1S/C11H8N2O2/c14-10-4-2-1-3-9(10)11(15)8-5-12-7-13-6-8/h1-7,14H

Standard InChI Key:  ZPVROCJRZYILEO-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: 200.20

Molecular Weight (Monoisotopic): 200.0586

AlogP: 1.41

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.11

CX Basic pKa: 1.19

CX LogP: 1.86

CX LogD: 1.39

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.47

References

1. Raj T, Singh N, Ishar MP..  (2013)  Unusual transformation of substituted-3-formylchromones to pyrimidine analogues: synthesis and antimicrobial activities of 5-(o-hydroxyaroyl)pyrimidines.,  23  (22): [PMID:24120267] [10.1016/j.bmcl.2013.09.024]

Source

Source(1):

• Scientific Literature