PUBCHEM-ZINC02577202

MMsINC code: MMs02903704

• Type: Neutral
• Formula: C₇H₅N
• SMILES: n1cc(ccc1)C#C
• InChI: InChI=1/C7H5N/c1-2-7-4-3-5-8-6-7/h1,3-6H

Potential Energy
Epot(MMFF94)=21.7097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.124 g/mol
• logS: -1.01895
• SlogP: 1.06291
• Reactive groups: 0

Topological Properties

• Globularity: 1.44123e-06
• Sterimol/B1: 2.09725
• Sterimol/B2: 2.10125
• Sterimol/B3: 3.34947
• Sterimol/B4: 3.88995
• Sterimol/L: 10.3791

Surface and Volume Properties

• Accessible surface: 288.369
• Positive charged surface: 159.367
• Negative charged surface: 129.002
• Volume: 114.375
• Hydrophobic surface: 274.067
• Hydrophilic surface: 14.302

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