ID: ALA2272522

Max Phase: Preclinical

Molecular Formula: C15H12N4O4

Molecular Weight: 312.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc2c(c1)CN1CN2Cc2cc([N+](=O)[O-])ccc21

Standard InChI:  InChI=1S/C15H12N4O4/c20-18(21)12-1-3-14-10(5-12)7-17-9-16(14)8-11-6-13(19(22)23)2-4-15(11)17/h1-6H,7-9H2

Standard InChI Key:  QJICIULHMZNJGB-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: 312.29

Molecular Weight (Monoisotopic): 312.0859

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 92.76

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.65

References

1. Thirunarayanan G.  (2012)  Antimicrobial and insect antifeedant activities of some Trogers bases,  [10.1016/j.arabjc.2012.10.025]

Source

Source(1):

• Scientific Literature