PUBCHEM-ZINC05112493

MMsINC code: MMs03200935

• Type: Ionized
• Formula: C₃H₃N₂O₂-
• SMILES: O=C([O-])C(N)C#N
• InChI: InChI=1/C3H4N2O2/c4-1-2(5)3(6)7/h2H,5H2,(H,6,7)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=32.7393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.069 g/mol
• logS: 0.08444
• SlogP: -2.41282
• Reactive groups: 0

Topological Properties

• Globularity: 0.247919
• Sterimol/B1: 2.36241
• Sterimol/B2: 3.10952
• Sterimol/B3: 3.1342
• Sterimol/B4: 4.24003
• Sterimol/L: 8.1115

Surface and Volume Properties

• Accessible surface: 243.86
• Positive charged surface: 108.37
• Negative charged surface: 135.49
• Volume: 84.625
• Hydrophobic surface: 20.4427
• Hydrophilic surface: 223.4173

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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