NCID-ZINC01655634

MMsINC code: MMs02294219

• Type: Neutral
• Formula: C₆H₁₄N₂
• SMILES: N(C\C=C\CNC)C
• InChI: InChI=1/C6H14N2/c1-7-5-3-4-6-8-2/h3-4,7-8H,5-6H2,1-2H3/b4-3+

Potential Energy
Epot(MMFF94)=-0.267523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.192 g/mol
• logS: 0.36976
• SlogP: -0.0186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656803
• Sterimol/B1: 2.39098
• Sterimol/B2: 2.73904
• Sterimol/B3: 3.16373
• Sterimol/B4: 3.63763
• Sterimol/L: 12.093

Surface and Volume Properties

• Accessible surface: 347.929
• Positive charged surface: 309.639
• Negative charged surface: 38.29
• Volume: 139.375
• Hydrophobic surface: 258.18
• Hydrophilic surface: 89.749

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