PUBCHEM-ZINC06303114

MMsINC code: MMs03668246

• Type: Neutral
• Formula: C₇H₉N
• SMILES: n1(cccc1C)C=C
• InChI: InChI=1/C7H9N/c1-3-8-6-4-5-7(8)2/h3-6H,1H2,2H3

Potential Energy
Epot(MMFF94)=19.2154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -0.29848
• SlogP: 1.89702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0271697
• Sterimol/B1: 2.10162
• Sterimol/B2: 2.17696
• Sterimol/B3: 2.51202
• Sterimol/B4: 6.1307
• Sterimol/L: 9.15026

Surface and Volume Properties

• Accessible surface: 296.569
• Positive charged surface: 152.424
• Negative charged surface: 144.145
• Volume: 124.375
• Hydrophobic surface: 233.641
• Hydrophilic surface: 62.928

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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