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KEYORGANICS-ZINC01391405

 MMsINC code: MMs02099926
Type: Neutral
Formula: C13H8F4N2O2
SMILES:   Fc1cc(Oc2cc(cnc2C(=O)N)C(F)(F)F)ccc1
InChI:   InChI=1/C13H8F4N2O2/c14-8-2-1-3-9(5-8)21-10-4-7(13(15,16)17)6-19-11(10)12(18)20/h1-6H,(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.211 g/mol  logS: -3.66602  SlogP: 3.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110803  Sterimol/B1: 2.37239  Sterimol/B2: 4.75696  Sterimol/B3: 4.83376
  Sterimol/B4: 5.54501  Sterimol/L: 12.4588 
 
 Surface and Volume Properties
  Accessible surface: 467.249  Positive charged surface: 221.228  Negative charged surface: 246.021  Volume: 231.5
  Hydrophobic surface: 245.074  Hydrophilic surface: 222.175
 
 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.