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ALFAAESAR-ZINC00157004

 MMsINC code: MMs00020254
Type: Neutral
Formula: C8H6IN
SMILES:   Ic1ccccc1CC#N
InChI:   InChI=1/C8H6IN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.047 g/mol  logS: -2.7888  SlogP: 2.35725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108451  Sterimol/B1: 2.56595  Sterimol/B2: 2.71598  Sterimol/B3: 3.72108
  Sterimol/B4: 6.36725  Sterimol/L: 9.93893 
 
 Surface and Volume Properties
  Accessible surface: 343.453  Positive charged surface: 139.064  Negative charged surface: 204.389  Volume: 157.625
  Hydrophobic surface: 273.25  Hydrophilic surface: 70.203
 
 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
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Ions/Tautomers related molecules: no related molecules available.