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KEYORGANICS-ZINC01383400

 MMsINC code: MMs02094670
Type: Neutral
Formula: C7H7F3N2O2
SMILES:   FC(F)(F)C=1NC(=O)N(CC)C(=O)C=1
InChI:   InChI=1/C7H7F3N2O2/c1-2-12-5(13)3-4(7(8,9)10)11-6(12)14/h3H,2H2,1H3,(H,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.53948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.139 g/mol  logS: -2.01606  SlogP: 1.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085367  Sterimol/B1: 2.16176  Sterimol/B2: 3.40124  Sterimol/B3: 3.94595
  Sterimol/B4: 3.9855  Sterimol/L: 11.0329 
 
 Surface and Volume Properties
  Accessible surface: 346.234  Positive charged surface: 147.521  Negative charged surface: 198.713  Volume: 155
  Hydrophobic surface: 125.07  Hydrophilic surface: 221.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.