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PUBCHEM-ZINC00331066

 MMsINC code: MMs02656638
Type: Neutral
Formula: C8H6IN
SMILES:   ICc1ccc(cc1)C#N
InChI:   InChI=1/C8H6IN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.047 g/mol  logS: -3.51764  SlogP: 2.75968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.058669  Sterimol/B1: 2.13301  Sterimol/B2: 2.42921  Sterimol/B3: 4.24496
  Sterimol/B4: 4.83074  Sterimol/L: 11.9621 
 
 Surface and Volume Properties
  Accessible surface: 351.855  Positive charged surface: 144.389  Negative charged surface: 207.466  Volume: 162
  Hydrophobic surface: 273.506  Hydrophilic surface: 78.349
 
 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.