PUBCHEM-ZINC06437868

MMsINC code: MMs03728370

• Type: Ionized
• Formula: C₆H₁₁N₂+
• SMILES: [NH3+]C1N(C=CC=C1)C
• InChI: InChI=1/C6H10N2/c1-8-5-3-2-4-6(8)7/h2-6H,7H2,1H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=-21.1142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.168 g/mol
• logS: 0.03664
• SlogP: -0.4303
• Reactive groups: 0

Topological Properties

• Globularity: 0.205078
• Sterimol/B1: 2.39571
• Sterimol/B2: 3.1331
• Sterimol/B3: 3.2466
• Sterimol/B4: 4.61601
• Sterimol/L: 8.77062

Surface and Volume Properties

• Accessible surface: 297.222
• Positive charged surface: 233.12
• Negative charged surface: 64.1023
• Volume: 126.625
• Hydrophobic surface: 222.874
• Hydrophilic surface: 74.348

Pharmacophoric Properties

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