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PUBCHEM-ZINC00001465

 MMsINC code: MMs02625401
Type: Neutral
Formula: C18H15F3N2O2
SMILES:   FC(F)(F)c1[nH]c(c(n1)-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H15F3N2O2/c1-24-13-7-3-11(4-8-13)15-16(23-17(22-15)18(19,20)21)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.324 g/mol  logS: -5.76859  SlogP: 5.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897766  Sterimol/B1: 2.23174  Sterimol/B2: 2.50945  Sterimol/B3: 3.90163
  Sterimol/B4: 9.80757  Sterimol/L: 13.6389 
 
 Surface and Volume Properties
  Accessible surface: 578.392  Positive charged surface: 341.719  Negative charged surface: 236.673  Volume: 302.75
  Hydrophobic surface: 414.929  Hydrophilic surface: 163.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.