ID: ALA3189811

Max Phase: Preclinical

Molecular Formula: C13H14N4O3

Molecular Weight: 274.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCNc1nc(O)nc(O)c1/N=C/c1ccccc1

Standard InChI:  InChI=1S/C13H14N4O3/c18-7-6-14-11-10(12(19)17-13(20)16-11)15-8-9-4-2-1-3-5-9/h1-5,8,18H,6-7H2,(H3,14,16,17,19,20)/b15-8+

Standard InChI Key:  TWQUIEJTYVASMO-OVCLIPMQSA-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: 274.28

Molecular Weight (Monoisotopic): 274.1066

AlogP: 1.04

#Rotatable Bonds: 5

Polar Surface Area: 110.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.33

CX Basic pKa: 0.58

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -0.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays