PUBCHEM-ZINC05113192

MMsINC code: MMs03201550

• Type: Ionized
• Formula: C₄H₁₁N₄+
• SMILES: [NH3+]CCCCN=[N+]=[N-]
• InChI: InChI=1/C4H10N4/c5-3-1-2-4-7-8-6/h1-5H2/p+1

Potential Energy
Epot(MMFF94)=0.751121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.16 g/mol
• logS: 0.17283
• SlogP: 0.3188
• Reactive groups: 1

Topological Properties

• Globularity: 0.0912852
• Sterimol/B1: 2.78492
• Sterimol/B2: 2.801
• Sterimol/B3: 3.04713
• Sterimol/B4: 3.44094
• Sterimol/L: 11.5059

Surface and Volume Properties

• Accessible surface: 319.89
• Positive charged surface: 228.954
• Negative charged surface: 90.9352
• Volume: 121
• Hydrophobic surface: 144.736
• Hydrophilic surface: 175.154

Pharmacophoric Properties

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