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CHEMBRIDGE-ZINC00313191

 MMsINC code: MMs00606915
Type: Neutral
Formula: C16H10F3N3O2
SMILES:   FC(F)(F)C(=O)Nc1cc(ccc1)-c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H10F3N3O2/c17-16(18,19)15(23)20-12-8-4-7-11(9-12)14-22-21-13(24-14)10-5-2-1-3-6-10/h1-9H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.269 g/mol  logS: -7.32265  SlogP: 4.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00679524  Sterimol/B1: 2.64869  Sterimol/B2: 2.80124  Sterimol/B3: 4.39449
  Sterimol/B4: 5.64931  Sterimol/L: 17.7697 
 
 Surface and Volume Properties
  Accessible surface: 544.38  Positive charged surface: 227.648  Negative charged surface: 316.732  Volume: 274.75
  Hydrophobic surface: 324.683  Hydrophilic surface: 219.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.