PUBCHEM-ZINC05839327

MMsINC code: MMs03409813

• Type: Ionized
• Formula: C₆H₁₁N₂+
• SMILES: [NH3+]CC=1NCC=CC=1
• InChI: InChI=1/C6H10N2/c7-5-6-3-1-2-4-8-6/h1-3,8H,4-5,7H2/p+1

Potential Energy
Epot(MMFF94)=12.2926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 111.168 g/mol
• logS: -0.25048
• SlogP: -0.7284
• Reactive groups: 0

Topological Properties

• Globularity: 0.104707
• Sterimol/B1: 2.08627
• Sterimol/B2: 2.7444
• Sterimol/B3: 2.92483
• Sterimol/B4: 5.06076
• Sterimol/L: 9.84688

Surface and Volume Properties

• Accessible surface: 303.772
• Positive charged surface: 248.127
• Negative charged surface: 55.6459
• Volume: 125.125
• Hydrophobic surface: 176.47
• Hydrophilic surface: 127.302

Pharmacophoric Properties

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