ID: ALA190734

Max Phase: Preclinical

Molecular Formula: C5H5N3O3

Molecular Weight: 155.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/N=C/c1ccc([N+](=O)[O-])o1

Standard InChI:  InChI=1S/C5H5N3O3/c6-7-3-4-1-2-5(11-4)8(9)10/h1-3H,6H2/b7-3+

Standard InChI Key:  RAWYBMUWBNFLAS-XVNBXDOJSA-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: 155.11

Molecular Weight (Monoisotopic): 155.0331

AlogP: 0.48

#Rotatable Bonds: 2

Polar Surface Area: 94.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.37

CX LogP: 0.49

CX LogD: 0.49

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.29

Np Likeness Score: -1.57

References

1. Baliani A, Bueno GJ, Stewart ML, Yardley V, Brun R, Barrett MP, Gilbert IH..  (2005)  Design and synthesis of a series of melamine-based nitroheterocycles with activity against Trypanosomatid parasites.,  48  (17): [PMID:16107157] [10.1021/jm050177+]

2. Prado-Prado FJ, García-Mera X, González-Díaz H..  (2010)  Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.,  18  (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068]

Source

Source(1):

• Scientific Literature