ID: ALA1819316

Max Phase: Preclinical

Molecular Formula: C15H12N2O3

Molecular Weight: 268.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(-c2ccccc2)[nH]c2c(O)cc([N+](=O)[O-])cc12

Standard InChI:  InChI=1S/C15H12N2O3/c1-9-12-7-11(17(19)20)8-13(18)15(12)16-14(9)10-5-3-2-4-6-10/h2-8,16,18H,1H3

Standard InChI Key:  KEGBNTQQKKEAHI-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: 268.27

Molecular Weight (Monoisotopic): 268.0848

AlogP: 3.76

#Rotatable Bonds: 2

Polar Surface Area: 79.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.71

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: -0.33

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