ALFAAESAR-ZINC02563302

MMsINC code: MMs00023795

• Type: Tautomer
• Formula: C₇H₈IN
• SMILES: Ic1ccc(cc1)CN
• InChI: InChI=1/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2

Potential Energy
Epot(MMFF94)=18.0494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 233.052 g/mol
• logS: -2.04132
• SlogP: 2.0163
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754362
• Sterimol/B1: 2.31978
• Sterimol/B2: 2.49653
• Sterimol/B3: 3.08915
• Sterimol/B4: 4.83012
• Sterimol/L: 11.6453

Surface and Volume Properties

• Accessible surface: 344.438
• Positive charged surface: 167.47
• Negative charged surface: 176.968
• Volume: 153.125
• Hydrophobic surface: 270.916
• Hydrophilic surface: 73.522

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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