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KEYORGANICS-ZINC01391406

 MMsINC code: MMs02099927
Type: Neutral
Formula: C13H8F4N2O2
SMILES:   Fc1ccc(Oc2cc(cnc2C(=O)N)C(F)(F)F)cc1
InChI:   InChI=1/C13H8F4N2O2/c14-8-1-3-9(4-2-8)21-10-5-7(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)=77.3316 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: 0.1067  Sterimol/B1: 2.42959  Sterimol/B2: 4.40453  Sterimol/B3: 4.59822
  Sterimol/B4: 5.97538  Sterimol/L: 12.7431 
 
 Surface and Volume Properties
  Accessible surface: 471.53  Positive charged surface: 224.698  Negative charged surface: 246.832  Volume: 231.125
  Hydrophobic surface: 247.288  Hydrophilic surface: 224.242
 
 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.