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NCID-ZINC01752611

 MMsINC code: MMs02362805
Type: Neutral
Formula: C14H9ClF3IN2O
SMILES:   Ic1ccc(NC(=O)Nc2cc(ccc2Cl)C(F)(F)F)cc1
InChI:   InChI=1/C14H9ClF3IN2O/c15-11-6-1-8(14(16,17)18)7-12(11)21-13(22)20-10-4-2-9(19)3-5-10/h1-7H,(H2,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.59 g/mol  logS: -6.03441  SlogP: 5.9189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219895  Sterimol/B1: 2.097  Sterimol/B2: 3.40358  Sterimol/B3: 3.66721
  Sterimol/B4: 6.42857  Sterimol/L: 16.0452 
 
 Surface and Volume Properties
  Accessible surface: 551.797  Positive charged surface: 170.913  Negative charged surface: 380.884  Volume: 282.25
  Hydrophobic surface: 396.643  Hydrophilic surface: 155.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.