AURORAFEINCHEMIE-ZINC02039882

MMsINC code: MMs00449328

• Type: Neutral
• Formula: C₇H₇N
• SMILES: n1cc(ccc1)C=C
• InChI: InChI=1/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2

Potential Energy
Epot(MMFF94)=34.6019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.14 g/mol
• logS: -0.90998
• SlogP: 1.7246
• Reactive groups: 0

Topological Properties

• Globularity: 2.04931e-06
• Sterimol/B1: 2.09714
• Sterimol/B2: 2.10184
• Sterimol/B3: 3.24802
• Sterimol/B4: 3.86938
• Sterimol/L: 9.95181

Surface and Volume Properties

• Accessible surface: 283.935
• Positive charged surface: 176.271
• Negative charged surface: 107.664
• Volume: 119.375
• Hydrophobic surface: 231.278
• Hydrophilic surface: 52.657

Pharmacophoric Properties

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