PUBCHEM-ZINC01420654

MMsINC code: MMs02804412

• Type: Ionized
• Formula: C₅H₅N₂O₂-
• SMILES: O=C([O-])c1[nH]ccc1N
• InChI: InChI=1/C5H6N2O2/c6-3-1-2-7-4(3)5(8)9/h1-2,7H,6H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=-9.21257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 125.107 g/mol
• logS: 0.06825
• SlogP: -1.0396
• Reactive groups: 0

Topological Properties

• Globularity: 2.83332e-08
• Sterimol/B1: 2.09715
• Sterimol/B2: 2.09719
• Sterimol/B3: 2.88513
• Sterimol/B4: 5.4966
• Sterimol/L: 8.86196

Surface and Volume Properties

• Accessible surface: 275.73
• Positive charged surface: 146.292
• Negative charged surface: 129.438
• Volume: 108
• Hydrophobic surface: 78.4906
• Hydrophilic surface: 197.2394

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 0
• 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