ID: ALA459225

Max Phase: Preclinical

Molecular Formula: C12H17N3O3

Molecular Weight: 251.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])OCCN1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C12H17N3O3/c16-15(17)18-11-10-13-6-8-14(9-7-13)12-4-2-1-3-5-12/h1-5H,6-11H2

Standard InChI Key:  LXTHQUQVJUJCTH-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: 251.29

Molecular Weight (Monoisotopic): 251.1270

AlogP: 1.02

#Rotatable Bonds: 5

Polar Surface Area: 58.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.29

CX LogP: 1.94

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.58

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