PUBCHEM-ZINC05509415

MMsINC code: MMs03291320

• Type: Ionized
• Formula: C₅H₁₂N₃O+
• SMILES: O=C(NC(=[NH2+])N)CCC
• InChI: InChI=1/C5H11N3O/c1-2-3-4(9)8-5(6)7/h2-3H2,1H3,(H4,6,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-88.5227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.171 g/mol
• logS: -0.99835
• SlogP: -2.0235
• Reactive groups: 0

Topological Properties

• Globularity: 0.0285963
• Sterimol/B1: 2.3721
• Sterimol/B2: 2.37724
• Sterimol/B3: 3.02561
• Sterimol/B4: 3.5303
• Sterimol/L: 11.8702

Surface and Volume Properties

• Accessible surface: 335.043
• Positive charged surface: 263.421
• Negative charged surface: 71.622
• Volume: 136.375
• Hydrophobic surface: 133.499
• Hydrophilic surface: 201.544

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 3
• 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