APOLLO-ZINC02577860

MMsINC code: MMs00055316

• Type: Ionized
• Formula: C₅H₅N₂O₂-
• SMILES: O=C([O-])c1ncn(c1)C
• InChI: InChI=1/C5H6N2O2/c1-7-2-4(5(8)9)6-3-7/h2-3H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=35.7112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.107 g/mol
• logS: -0.26588
• SlogP: -0.8572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0273252
• Sterimol/B1: 2.18434
• Sterimol/B2: 2.49865
• Sterimol/B3: 2.8514
• Sterimol/B4: 4.09501
• Sterimol/L: 9.70789

Surface and Volume Properties

• Accessible surface: 286.427
• Positive charged surface: 170.238
• Negative charged surface: 116.189
• Volume: 109.25
• Hydrophobic surface: 154.916
• Hydrophilic surface: 131.511

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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