NCID-ZINC01567446

MMsINC code: MMs02228481

• Type: Ionized
• Formula: C₅H₉N₂O₂+
• SMILES: o1nc(O)cc1CC[NH3+]
• InChI: InChI=1/C5H8N2O2/c6-2-1-4-3-5(8)7-9-4/h3H,1-2,6H2,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=-4.49363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.139 g/mol
• logS: 0.16454
• SlogP: -0.83543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0712714
• Sterimol/B1: 2.52537
• Sterimol/B2: 2.8343
• Sterimol/B3: 3.19212
• Sterimol/B4: 4.06388
• Sterimol/L: 10.8625

Surface and Volume Properties

• Accessible surface: 310.14
• Positive charged surface: 219.023
• Negative charged surface: 91.1168
• Volume: 120.5
• Hydrophobic surface: 132.33
• Hydrophilic surface: 177.81

Pharmacophoric Properties

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