ID: ALA2386443

Max Phase: Preclinical

Molecular Formula: C11H11N5O5

Molecular Weight: 293.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)[n+]([O-])cn1C

Standard InChI:  InChI=1S/C11H11N5O5/c1-7-10(15(18)6-14(7)2)11(17)13-12-5-8-3-4-9(21-8)16(19)20/h3-6H,1-2H3,(H,13,17)/b12-5+

Standard InChI Key:  RDULMDQEEDQVOS-LFYBBSHMSA-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: 293.24

Molecular Weight (Monoisotopic): 293.0760

AlogP: 0.23

#Rotatable Bonds: 4

Polar Surface Area: 129.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.53

CX Basic pKa: 0.60

CX LogP: 0.45

CX LogD: 0.42

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.28

Np Likeness Score: -1.73

References

1. Pieczonka AM, Strzelczyk A, Sadowska B, Mlostoń G, Stączek P..  (2013)  Synthesis and evaluation of antimicrobial activity of hydrazones derived from 3-oxido-1H-imidazole-4-carbohydrazides.,  64  [PMID:23648974] [10.1016/j.ejmech.2013.04.023]

Source

Source(1):

• Scientific Literature