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MAYBRIDGE-ZINC00109939

 MMsINC code: MMs02133227
Type: Neutral
Formula: C15H15F3N2O2
SMILES:   FC(F)(F)c1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1
InChI:   InChI=1/C15H15F3N2O2/c1-4-22-14(21)13-9(2)19-20(10(13)3)12-7-5-11(6-8-12)15(16,17)18/h5-8H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.291 g/mol  logS: -3.93106  SlogP: 3.99614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655951  Sterimol/B1: 2.06013  Sterimol/B2: 2.45999  Sterimol/B3: 4.96645
  Sterimol/B4: 6.60828  Sterimol/L: 16.555 
 
 Surface and Volume Properties
  Accessible surface: 549.7  Positive charged surface: 270.518  Negative charged surface: 279.182  Volume: 272.75
  Hydrophobic surface: 373.292  Hydrophilic surface: 176.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.