ID: ALA1819312

Max Phase: Preclinical

Molecular Formula: C16H14N2O3

Molecular Weight: 282.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([N+](=O)[O-])cc2c1cc(-c1ccccc1)n2C

Standard InChI:  InChI=1S/C16H14N2O3/c1-17-14(11-6-4-3-5-7-11)10-13-15(17)8-12(18(19)20)9-16(13)21-2/h3-10H,1-2H3

Standard InChI Key:  WGLJHKIKTMMYCF-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: 282.30

Molecular Weight (Monoisotopic): 282.1004

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 57.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -0.70

References

1. Kokurkina GV, Dutov MD, Shevelev SA, Popkov SV, Zakharov AV, Poroikov VV..  (2011)  Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles.,  46  (9): [PMID:21802177] [10.1016/j.ejmech.2011.07.008]

Source

Source(1):

• Scientific Literature