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OAKWOOD-ZINC02571864

MMsINC code: MMs02546434

Type: Neutral
Formula: C7H4IN
SMILES:   Ic1ccccc1C#N
InChI:   InChI=1/C7H4IN/c8-7-4-2-1-3-6(7)5-9/h1-4H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.02 g/mol  logS: -2.72733  SlogP: 2.16288  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.048e-07  Sterimol/B1: 2.35612  Sterimol/B2: 2.35988  Sterimol/B3: 2.74578
  Sterimol/B4: 6.10473  Sterimol/L: 9.75105 
 
 Surface and Volume Properties
  Accessible surface: 321.462  Positive charged surface: 111.199  Negative charged surface: 210.262  Volume: 143.625
  Hydrophobic surface: 253.447  Hydrophilic surface: 68.015
 
 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.