ID: ALA454519

Max Phase: Preclinical

Molecular Formula: C12H15N3O4

Molecular Weight: 265.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CO[N+](=O)[O-])N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C12H15N3O4/c16-12(10-19-15(17)18)14-8-6-13(7-9-14)11-4-2-1-3-5-11/h1-5H,6-10H2

Standard InChI Key:  HEKXVKUSOAAING-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: 265.27

Molecular Weight (Monoisotopic): 265.1063

AlogP: 0.54

#Rotatable Bonds: 4

Polar Surface Area: 75.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.43

CX LogP: 1.04

CX LogD: 1.04

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -1.60

References

1. Konter J, Möllmann U, Lehmann J..  (2008)  NO-donors. Part 17: Synthesis and antimicrobial activity of novel ketoconazole-NO-donor hybrid compounds.,  16  (17): [PMID:18710813] [10.1016/j.bmc.2008.05.008]

Source

Source(1):

• Scientific Literature