PUBCHEM-ZINC01532656

MMsINC code: MMs02813684

• Type: Ionized
• Formula: C₅H₁₄N₃O+
• SMILES: O=C(NCCCC[NH3+])N
• InChI: InChI=1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-33.5654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.187 g/mol
• logS: 0.21917
• SlogP: -1.3232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368483
• Sterimol/B1: 2.37886
• Sterimol/B2: 2.38025
• Sterimol/B3: 3.05596
• Sterimol/B4: 3.10687
• Sterimol/L: 12.8321

Surface and Volume Properties

• Accessible surface: 353.068
• Positive charged surface: 299.012
• Negative charged surface: 54.0566
• Volume: 139.625
• Hydrophobic surface: 136.992
• Hydrophilic surface: 216.076

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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