PUBCHEM-ZINC04203415

MMsINC code: MMs03099654

• Type: Ionized
• Formula: C₅H₁₅N₃+2
• SMILES: [NH+](CCC(=[NH2+])N)(C)C
• InChI: InChI=1/C5H13N3/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3,(H3,6,7)/p+2

Potential Energy
Epot(MMFF94)=18.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.196 g/mol
• logS: 0.19911
• SlogP: -3.3627
• Reactive groups: 1

Topological Properties

• Globularity: 0.137461
• Sterimol/B1: 2.02045
• Sterimol/B2: 2.70685
• Sterimol/B3: 3.43923
• Sterimol/B4: 4.76476
• Sterimol/L: 10.1292

Surface and Volume Properties

• Accessible surface: 329.242
• Positive charged surface: 305.75
• Negative charged surface: 23.4914
• Volume: 136.875
• Hydrophobic surface: 143.327
• Hydrophilic surface: 185.915

Pharmacophoric Properties

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