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PUBCHEM-ZINC06382898

 MMsINC code: MMs03698267
Type: Neutral
Formula: C11H8F4N2O
SMILES:   FC(F)(C(F)F)c1[nH]nc(c1)-c1ccc(O)cc1
InChI:   InChI=1/C11H8F4N2O/c12-10(13)11(14,15)9-5-8(16-17-9)6-1-3-7(18)4-2-6/h1-5,10,18H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.19 g/mol  logS: -3.21208  SlogP: 3.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342521  Sterimol/B1: 2.51201  Sterimol/B2: 2.79398  Sterimol/B3: 2.98907
  Sterimol/B4: 5.15184  Sterimol/L: 14.1967 
 
 Surface and Volume Properties
  Accessible surface: 424.799  Positive charged surface: 184.353  Negative charged surface: 240.446  Volume: 199.875
  Hydrophobic surface: 183.372  Hydrophilic surface: 241.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.