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IBS-ZINC00510231

 MMsINC code: MMs01743603
Type: Neutral
Formula: C12H10F4N2O
SMILES:   FC(F)(C(F)F)c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C12H10F4N2O/c1-6-2-3-9(19)7(4-6)8-5-10(18-17-8)12(15,16)11(13)14/h2-5,11,19H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.217 g/mol  logS: -3.686  SlogP: 4.17902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382826  Sterimol/B1: 2.54493  Sterimol/B2: 2.89391  Sterimol/B3: 2.983
  Sterimol/B4: 5.77184  Sterimol/L: 14.3837 
 
 Surface and Volume Properties
  Accessible surface: 447.762  Positive charged surface: 207.593  Negative charged surface: 240.17  Volume: 220
  Hydrophobic surface: 223.637  Hydrophilic surface: 224.125
 
 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.