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PUBCHEM-ZINC05319607

 MMsINC code: MMs03239352
Type: Neutral
Formula: C13H14F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)N(NC1=CC(=O)CCC1)C
InChI:   InChI=1/C13H14F3N3O/c1-19(18-10-3-2-4-11(20)7-10)12-6-5-9(8-17-12)13(14,15)16/h5-8,18H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.269 g/mol  logS: -1.89948  SlogP: 2.9896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109073  Sterimol/B1: 2.02513  Sterimol/B2: 3.289  Sterimol/B3: 4.93499
  Sterimol/B4: 6.74174  Sterimol/L: 14.0295 
 
 Surface and Volume Properties
  Accessible surface: 483.078  Positive charged surface: 277.315  Negative charged surface: 205.763  Volume: 245
  Hydrophobic surface: 304.36  Hydrophilic surface: 178.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.