LOPAC-ZINC01567447

MMsINC code: MMs02125520

• Type: Ionized
• Formula: C₆H₉N₂O₂+
• SMILES: o1nc(O)c2CC[NH2+]Cc12
• InChI: InChI=1/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=2.80386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.15 g/mol
• logS: -0.03344
• SlogP: -0.73393
• Reactive groups: 0

Topological Properties

• Globularity: 0.100878
• Sterimol/B1: 2.28564
• Sterimol/B2: 2.52051
• Sterimol/B3: 3.01213
• Sterimol/B4: 5.16306
• Sterimol/L: 9.57691

Surface and Volume Properties

• Accessible surface: 308.201
• Positive charged surface: 225.869
• Negative charged surface: 82.332
• Volume: 127
• Hydrophobic surface: 155.003
• Hydrophilic surface: 153.198

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