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KEYORGANICS-ZINC01404942

 MMsINC code: MMs02108851
Type: Neutral
Formula: C14H13F3N2O2
SMILES:   FC(F)(F)c1nn(cc1C(Oc1cccc(C)c1C)=O)C
InChI:   InChI=1/C14H13F3N2O2/c1-8-5-4-6-11(9(8)2)21-13(20)10-7-19(3)18-12(10)14(15,16)17/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.264 g/mol  logS: -3.67285  SlogP: 3.94564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157928  Sterimol/B1: 2.27923  Sterimol/B2: 3.63479  Sterimol/B3: 5.19405
  Sterimol/B4: 6.04341  Sterimol/L: 14.5233 
 
 Surface and Volume Properties
  Accessible surface: 502.916  Positive charged surface: 267.575  Negative charged surface: 235.341  Volume: 254
  Hydrophobic surface: 356.907  Hydrophilic surface: 146.009
 
 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.