ID: ALA3085989

Max Phase: Preclinical

Molecular Formula: C11H8N4O4

Molecular Weight: 260.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc([N+](=O)[O-])cc1-c1nnc(-c2ccco2)o1

Standard InChI:  InChI=1S/C11H8N4O4/c1-14-6-7(15(16)17)5-8(14)10-12-13-11(19-10)9-3-2-4-18-9/h2-6H,1H3

Standard InChI Key:  WBTIXSHWMNHTDA-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: 260.21

Molecular Weight (Monoisotopic): 260.0546

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: -1.72

References

1. Rane RA, Bangalore P, Borhade SD, Khandare PK..  (2013)  Synthesis and evaluation of novel 4-nitropyrrole-based 1,3,4-oxadiazole derivatives as antimicrobial and anti-tubercular agents.,  70  [PMID:24140916] [10.1016/j.ejmech.2013.09.039]

Source

Source(1):

• Scientific Literature