ID: ALA1927316

Max Phase: Preclinical

Molecular Formula: C10H9N5O

Molecular Weight: 215.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c[nH]/c(=N/c2nc3ccccc3[nH]2)[nH]1

Standard InChI:  InChI=1S/C10H9N5O/c16-8-5-11-9(14-8)15-10-12-6-3-1-2-4-7(6)13-10/h1-5,16H,(H3,11,12,13,14,15)

Standard InChI Key:  VRECDQYKWLHMEC-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: 215.22

Molecular Weight (Monoisotopic): 215.0807

AlogP: 1.16

#Rotatable Bonds: 1

Polar Surface Area: 92.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.80

CX Basic pKa: 5.96

CX LogP: 1.21

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.49

Np Likeness Score: -0.65

References

1. Soliman AM, Mohamed SK, El Remaily MA, Abdel-Ghany H..  (2012)  Synthesis and biological activity of dihydroimidazole and 3,4-dihydrobenzo[4,5]imidazo[1,2-a][1,3,5]triazins.,  47  [PMID:22093758] [10.1016/j.ejmech.2011.10.034]

Source

Source(1):

• Scientific Literature