PUBCHEM-ZINC05112522

MMsINC code: MMs03200958

• Type: Neutral
• Formula: C₄H₁₀N₂
• SMILES: NC\C=C\CN
• InChI: InChI=1/C4H10N2/c5-3-1-2-4-6/h1-2H,3-6H2/b2-1+

Potential Energy
Epot(MMFF94)=-6.90797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.138 g/mol
• logS: 0.52092
• SlogP: -0.54
• Reactive groups: 0

Topological Properties

• Globularity: 0.116254
• Sterimol/B1: 2.30772
• Sterimol/B2: 2.65339
• Sterimol/B3: 2.91263
• Sterimol/B4: 3.1661
• Sterimol/L: 9.81978

Surface and Volume Properties

• Accessible surface: 280.953
• Positive charged surface: 229.899
• Negative charged surface: 51.0536
• Volume: 102.75
• Hydrophobic surface: 105.31
• Hydrophilic surface: 175.643

Pharmacophoric Properties

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