NCID-ZINC01529507

MMsINC code: MMs02218761

• Type: Ionized
• Formula: C₃H₅N₂O₂-
• SMILES: O=C([O-])CNC=N
• InChI: InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=7.41438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.085 g/mol
• logS: -0.11644
• SlogP: -2.06703
• Reactive groups: 0

Topological Properties

• Globularity: 0.045729
• Sterimol/B1: 2.24318
• Sterimol/B2: 2.37922
• Sterimol/B3: 2.38027
• Sterimol/B4: 3.75393
• Sterimol/L: 9.1216

Surface and Volume Properties

• Accessible surface: 251.847
• Positive charged surface: 146.163
• Negative charged surface: 105.684
• Volume: 90.125
• Hydrophobic surface: 63.6658
• Hydrophilic surface: 188.1812

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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