PUBCHEM-ZINC05439950

MMsINC code: MMs03269662

• Type: Ionized
• Formula: C₅H₁₁N₂+
• SMILES: [NH3+]C(CC#N)(C)C
• InChI: InChI=1/C5H10N2/c1-5(2,7)3-4-6/h3,7H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=14.8564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.157 g/mol
• logS: -0.17122
• SlogP: -0.079416
• Reactive groups: 0

Topological Properties

• Globularity: 0.6341
• Sterimol/B1: 2.14996
• Sterimol/B2: 2.39176
• Sterimol/B3: 4.01123
• Sterimol/B4: 4.91709
• Sterimol/L: 8.87169

Surface and Volume Properties

• Accessible surface: 288.569
• Positive charged surface: 209.149
• Negative charged surface: 79.4199
• Volume: 118.875
• Hydrophobic surface: 126.91
• Hydrophilic surface: 161.659

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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