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ALFAAESAR-ZINC02390022

 MMsINC code: MMs00023126
Type: Neutral
Formula: C8H6IN
SMILES:   Ic1cc(ccc1)CC#N
InChI:   InChI=1/C8H6IN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5351 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: 0.105528  Sterimol/B1: 2.46587  Sterimol/B2: 2.59453  Sterimol/B3: 3.71518
  Sterimol/B4: 6.44934  Sterimol/L: 10.3613 
 
 Surface and Volume Properties
  Accessible surface: 353.856  Positive charged surface: 143.081  Negative charged surface: 210.775  Volume: 158.625
  Hydrophobic surface: 276.404  Hydrophilic surface: 77.452
 
 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.