PUBCHEM-ZINC02566109

MMsINC code: MMs02901975

• Type: Neutral
• Formula: C₈H₉N
• SMILES: Nc1cc(ccc1)C=C
• InChI: InChI=1/C8H9N/c1-2-7-4-3-5-8(9)6-7/h2-6H,1,9H2

Potential Energy
Epot(MMFF94)=36.314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.167 g/mol
• logS: -2.20245
• SlogP: 1.9118
• Reactive groups: 0

Topological Properties

• Globularity: 1.49205e-06
• Sterimol/B1: 2.09746
• Sterimol/B2: 2.10215
• Sterimol/B3: 3.29299
• Sterimol/B4: 4.61444
• Sterimol/L: 10.6215

Surface and Volume Properties

• Accessible surface: 312.056
• Positive charged surface: 177.821
• Negative charged surface: 134.235
• Volume: 133.625
• Hydrophobic surface: 212.815
• Hydrophilic surface: 99.241

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• 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