ASINEX-ZINC06681900

MMsINC code: MMs00445374

• Type: Ionized
• Formula: C₆H₆N₃O₂-
• SMILES: O=C([O-])c1cnc(nc1)NC
• InChI: InChI=1/C6H7N3O2/c1-7-6-8-2-4(3-9-6)5(10)11/h2-3H,1H3,(H,10,11)(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=-19.1652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.133 g/mol
• logS: -0.91579
• SlogP: -1.1182
• Reactive groups: 0

Topological Properties

• Globularity: 0.014412
• Sterimol/B1: 2.37623
• Sterimol/B2: 2.37762
• Sterimol/B3: 3.22406
• Sterimol/B4: 3.95568
• Sterimol/L: 11.5322

Surface and Volume Properties

• Accessible surface: 324.219
• Positive charged surface: 227.132
• Negative charged surface: 97.0879
• Volume: 134.875
• Hydrophobic surface: 171.933
• Hydrophilic surface: 152.286

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1