APOLLO-ZINC00967326

MMsINC code: MMs00048941

• Type: Ionized
• Formula: C₅H₄N₃O₂-
• SMILES: O=C([O-])c1cncnc1N
• InChI: InChI=1/C5H5N3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2H,(H,9,10)(H2,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=-14.5678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.106 g/mol
• logS: -0.54973
• SlogP: -1.5777
• Reactive groups: 0

Topological Properties

• Globularity: 2.57617e-08
• Sterimol/B1: 2.09704
• Sterimol/B2: 2.09774
• Sterimol/B3: 2.71412
• Sterimol/B4: 5.44341
• Sterimol/L: 9.19021

Surface and Volume Properties

• Accessible surface: 277.348
• Positive charged surface: 168.434
• Negative charged surface: 108.914
• Volume: 113.625
• Hydrophobic surface: 66.701
• Hydrophilic surface: 210.647

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