PUBCHEM-ZINC06613593

MMsINC code: MMs03818665

• Type: Ionized
• Formula: C₅H₁₁N₂+
• SMILES: [NH3+]C1CCC=NC1
• InChI: InChI=1/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=23.9335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.157 g/mol
• logS: 0.38264
• SlogP: -0.5385
• Reactive groups: 0

Topological Properties

• Globularity: 0.171057
• Sterimol/B1: 2.80227
• Sterimol/B2: 2.89361
• Sterimol/B3: 2.90695
• Sterimol/B4: 4.36484
• Sterimol/L: 8.5787

Surface and Volume Properties

• Accessible surface: 277.405
• Positive charged surface: 245.272
• Negative charged surface: 32.133
• Volume: 111.375
• Hydrophobic surface: 170.802
• Hydrophilic surface: 106.603

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1