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ACROSORGANICS-ZINC00152314

 MMsINC code: MMs00004593
Type: Neutral
Formula: C7H4INO
SMILES:   Ic1ccccc1N=C=O
InChI:   InChI=1/C7H4INO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.019 g/mol  logS: -2.30671  SlogP: 2.2585  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.04613e-07  Sterimol/B1: 2.35638  Sterimol/B2: 2.35962  Sterimol/B3: 2.55821
  Sterimol/B4: 7.22143  Sterimol/L: 9.94152 
 
 Surface and Volume Properties
  Accessible surface: 328.547  Positive charged surface: 123.895  Negative charged surface: 204.652  Volume: 149.375
  Hydrophobic surface: 248.216  Hydrophilic surface: 80.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.