ID: ALA2296987

Max Phase: Preclinical

Molecular Formula: C17H15N3O

Molecular Weight: 277.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=NC(=C/c2ccccc2)/C(=N/Nc2ccccc2)O1

Standard InChI:  InChI=1S/C17H15N3O/c1-13-18-16(12-14-8-4-2-5-9-14)17(21-13)20-19-15-10-6-3-7-11-15/h2-12,19H,1H3/b16-12+,20-17-

Standard InChI Key:  LATCUHBVXITJBP-DKUVWEONSA-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: 277.33

Molecular Weight (Monoisotopic): 277.1215

AlogP: 3.90

#Rotatable Bonds: 3

Polar Surface Area: 45.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.66

CX Basic pKa: 1.74

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -0.74

References

1. Rudrapal M, Satyanandam RS, Swaroopini TS, Lakshmi TN, Jaha SK, Zaheera S.  (2013)  Synthesis and antibacterial activity of some new hydrazones,  22  (6): [10.1007/s00044-012-0278-5]

Source

Source(1):

• Scientific Literature