ID: ALA189263

Max Phase: Preclinical

Molecular Formula: C3H7N7

Molecular Weight: 141.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNc1nc(N)nc(N)n1

Standard InChI:  InChI=1S/C3H7N7/c4-1-7-2(5)9-3(8-1)10-6/h6H2,(H5,4,5,7,8,9,10)

Standard InChI Key:  DOKVLJLABBCKOJ-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: 141.14

Molecular Weight (Monoisotopic): 141.0763

AlogP: -1.68

#Rotatable Bonds: 1

Polar Surface Area: 128.76

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 17.71

CX LogP: -0.62

CX LogD: -2.41

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.27

Np Likeness Score: -1.36

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