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PUBCHEM-ZINC00433474

 MMsINC code: MMs02682987
Type: Neutral
Formula: C17H13F3N2O
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C17H13F3N2O/c1-10-2-7-16(23)13(8-10)15-9-14(21-22-15)11-3-5-12(6-4-11)17(18,19)20/h2-9,23H,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.298 g/mol  logS: -5.7798  SlogP: 5.08802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710997  Sterimol/B1: 2.167  Sterimol/B2: 2.83234  Sterimol/B3: 3.02198
  Sterimol/B4: 5.64938  Sterimol/L: 17.3132 
 
 Surface and Volume Properties
  Accessible surface: 530.521  Positive charged surface: 238.12  Negative charged surface: 292.401  Volume: 276.375
  Hydrophobic surface: 332.848  Hydrophilic surface: 197.673
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.