ID: ALA2296988

Max Phase: Preclinical

Molecular Formula: C17H13N5O5

Molecular Weight: 367.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=NC(=C/c2ccccc2)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1

Standard InChI:  InChI=1S/C17H13N5O5/c1-11-18-15(9-12-5-3-2-4-6-12)17(27-11)20-19-14-8-7-13(21(23)24)10-16(14)22(25)26/h2-10,19H,1H3/b15-9+,20-17-

Standard InChI Key:  LONKPFMIIVNKPC-MJWFKPOVSA-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: 367.32

Molecular Weight (Monoisotopic): 367.0917

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 132.26

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.74

CX Basic pKa: 0.43

CX LogP: 4.60

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.17

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