PUBCHEM-ZINC05996278

MMsINC code: MMs03480247

• Type: Neutral
• Formula: C₅H₁₂N₂
• SMILES: N(C\C=C\CN)C
• InChI: InChI=1/C5H12N2/c1-7-5-3-2-4-6/h2-3,7H,4-6H2,1H3/b3-2+

Potential Energy
Epot(MMFF94)=-3.58666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.165 g/mol
• logS: 0.44534
• SlogP: -0.2793
• Reactive groups: 0

Topological Properties

• Globularity: 0.0906045
• Sterimol/B1: 2.54519
• Sterimol/B2: 2.90697
• Sterimol/B3: 2.99979
• Sterimol/B4: 3.48786
• Sterimol/L: 11.0034

Surface and Volume Properties

• Accessible surface: 315.815
• Positive charged surface: 270.443
• Negative charged surface: 45.3721
• Volume: 121.75
• Hydrophobic surface: 182.078
• Hydrophilic surface: 133.737

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