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CHEMBRIDGE-ZINC00301296

 MMsINC code: MMs00603950
Type: Neutral
Formula: C14H10F3NO2
SMILES:   FC(F)(F)c1cc(\N=C\c2ccc(O)cc2O)ccc1
InChI:   InChI=1/C14H10F3NO2/c15-14(16,17)10-2-1-3-11(6-10)18-8-9-4-5-12(19)7-13(9)20/h1-8,19-20H/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.233 g/mol  logS: -3.64227  SlogP: 4.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317924  Sterimol/B1: 2.11932  Sterimol/B2: 2.48019  Sterimol/B3: 3.9754
  Sterimol/B4: 5.82443  Sterimol/L: 15.517 
 
 Surface and Volume Properties
  Accessible surface: 479.092  Positive charged surface: 225  Negative charged surface: 254.092  Volume: 237.625
  Hydrophobic surface: 274.14  Hydrophilic surface: 204.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.