PUBCHEM-ZINC02379647

MMsINC code: MMs02885846

• Type: Neutral
• Formula: C₆H₆IN
• SMILES: ICc1cccnc1
• InChI: InChI=1/C6H6IN/c7-4-6-2-1-3-8-5-6/h1-3,5H,4H2

Potential Energy
Epot(MMFF94)=21.7768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 219.025 g/mol
• logS: -1.90857
• SlogP: 2.283
• Reactive groups: 1

Topological Properties

• Globularity: 0.0889641
• Sterimol/B1: 2.28033
• Sterimol/B2: 2.71847
• Sterimol/B3: 4.09157
• Sterimol/B4: 4.48106
• Sterimol/L: 9.92801

Surface and Volume Properties

• Accessible surface: 312.213
• Positive charged surface: 164.511
• Negative charged surface: 147.701
• Volume: 135.75
• Hydrophobic surface: 296.387
• Hydrophilic surface: 15.826

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