PUBCHEM-ZINC05133669

MMsINC code: MMs03208591

• Type: Ionized
• Formula: C₆H₁₇N₃+2
• SMILES: [NH3+]C1(N)CCCCC1[NH3+]
• InChI: InChI=1/C6H15N3/c7-5-3-1-2-4-6(5,8)9/h5H,1-4,7-9H2/p+2/t5-/m1/s1

Potential Energy
Epot(MMFF94)=23.7081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.223 g/mol
• logS: 0.37228
• SlogP: -1.9322
• Reactive groups: 0

Topological Properties

• Globularity: 0.398731
• Sterimol/B1: 2.91593
• Sterimol/B2: 3.13971
• Sterimol/B3: 3.4733
• Sterimol/B4: 4.82505
• Sterimol/L: 8.39736

Surface and Volume Properties

• Accessible surface: 321.075
• Positive charged surface: 287.338
• Negative charged surface: 33.7363
• Volume: 146
• Hydrophobic surface: 165.408
• Hydrophilic surface: 155.667

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

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