PUBCHEM-ZINC02570186

MMsINC code: MMs02902599

• Type: Ionized
• Formula: C₅H₁₇N₃+2
• SMILES: [NH3+]CC(CN)(C[NH3+])C
• InChI: InChI=1/C5H15N3/c1-5(2-6,3-7)4-8/h2-4,6-8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=20.8302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.212 g/mol
• logS: 1.10606
• SlogP: -2.5648
• Reactive groups: 0

Topological Properties

• Globularity: 0.345189
• Sterimol/B1: 2.18349
• Sterimol/B2: 2.37081
• Sterimol/B3: 4.41413
• Sterimol/B4: 5.19098
• Sterimol/L: 9.05241

Surface and Volume Properties

• Accessible surface: 317.878
• Positive charged surface: 298.708
• Negative charged surface: 19.1703
• Volume: 139.125
• Hydrophobic surface: 129.119
• Hydrophilic surface: 188.759

Pharmacophoric Properties

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