NCID-ZINC01640336

MMsINC code: MMs02282384

• Type: Neutral
• Formula: C₆H₉N₂O₂+
• SMILES: OC(=O)c1[n+](cn(c1)C)C
• InChI: InChI=1/C6H8N2O2/c1-7-3-5(6(9)10)8(2)4-7/h3-4H,1-2H3/p+1

Potential Energy
Epot(MMFF94)=28.1423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.15 g/mol
• logS: 0.12495
• SlogP: 0.2662
• Reactive groups: 0

Topological Properties

• Globularity: 0.0340216
• Sterimol/B1: 2.51181
• Sterimol/B2: 2.51299
• Sterimol/B3: 4.19351
• Sterimol/B4: 4.23683
• Sterimol/L: 10.0913

Surface and Volume Properties

• Accessible surface: 320.269
• Positive charged surface: 281.291
• Negative charged surface: 38.978
• Volume: 136.375
• Hydrophobic surface: 142.458
• Hydrophilic surface: 177.811

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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