PUBCHEM-ZINC02019315

MMsINC code: MMs02854969

• Type: Ionized
• Formula: C₅H₁₆N₄+2
• SMILES: [NH+](CCNC(=[NH2+])N)(C)C
• InChI: InChI=1/C5H14N4/c1-9(2)4-3-8-5(6)7/h3-4H2,1-2H3,(H4,6,7,8)/p+2

Potential Energy
Epot(MMFF94)=-32.0346 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.211 g/mol
• logS: 0.23981
• SlogP: -4.2057
• Reactive groups: 0

Topological Properties

• Globularity: 0.0623287
• Sterimol/B1: 2.22094
• Sterimol/B2: 2.51116
• Sterimol/B3: 3.23374
• Sterimol/B4: 4.38576
• Sterimol/L: 11.8748

Surface and Volume Properties

• Accessible surface: 352.569
• Positive charged surface: 331.853
• Negative charged surface: 20.7161
• Volume: 150.125
• Hydrophobic surface: 147.504
• Hydrophilic surface: 205.065

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 4
• 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