PUBCHEM-ZINC05112522

MMsINC code: MMs03200959

• Type: Ionized
• Formula: C₄H₁₂N₂+2
• SMILES: [NH3+]C\C=C\C[NH3+]
• InChI: InChI=1/C4H10N2/c5-3-1-2-4-6/h1-2H,3-6H2/p+2/b2-1+

Potential Energy
Epot(MMFF94)=0.0750184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.154 g/mol
• logS: 0.5697
• SlogP: -1.9736
• Reactive groups: 0

Topological Properties

• Globularity: 0.112319
• Sterimol/B1: 2.3535
• Sterimol/B2: 2.68454
• Sterimol/B3: 3.17321
• Sterimol/B4: 3.36328
• Sterimol/L: 9.97285

Surface and Volume Properties

• Accessible surface: 294.513
• Positive charged surface: 275.323
• Negative charged surface: 19.1898
• Volume: 107
• Hydrophobic surface: 107.934
• Hydrophilic surface: 186.579

Pharmacophoric Properties

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