PUBCHEM-ZINC06437868

MMsINC code: MMs03728369

• Type: Neutral
• Formula: C₆H₁₀N₂
• SMILES: NC1N(C=CC=C1)C
• InChI: InChI=1/C6H10N2/c1-8-5-3-2-4-6(8)7/h2-6H,7H2,1H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=3.2329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.16 g/mol
• logS: 0.01225
• SlogP: 0.2865
• Reactive groups: 0

Topological Properties

• Globularity: 0.299328
• Sterimol/B1: 2.53286
• Sterimol/B2: 3.65271
• Sterimol/B3: 3.79093
• Sterimol/B4: 3.90302
• Sterimol/L: 8.47348

Surface and Volume Properties

• Accessible surface: 294.058
• Positive charged surface: 221.882
• Negative charged surface: 72.1763
• Volume: 123
• Hydrophobic surface: 224.559
• Hydrophilic surface: 69.499

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1