PUBCHEM-ZINC05113491

MMsINC code: MMs03201744

• Type: Ionized
• Formula: C₄H₁₇N₄+3
• SMILES: [NH3+]C([NH3+])CNCC[NH3+]
• InChI: InChI=1/C4H14N4/c5-1-2-8-3-4(6)7/h4,8H,1-3,5-7H2/p+3

Potential Energy
Epot(MMFF94)=37.9812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.208 g/mol
• logS: 1.76088
• SlogP: -4.3722
• Reactive groups: 0

Topological Properties

• Globularity: 0.115115
• Sterimol/B1: 2.21559
• Sterimol/B2: 3.16068
• Sterimol/B3: 3.37177
• Sterimol/B4: 3.91234
• Sterimol/L: 11.128

Surface and Volume Properties

• Accessible surface: 343.712
• Positive charged surface: 341.547
• Negative charged surface: 2.16493
• Volume: 138.375
• Hydrophobic surface: 122.951
• Hydrophilic surface: 220.761

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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