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CHEMBRIDGE-ZINC04131373

 MMsINC code: MMs00762555
Type: Neutral
Formula: C13H16F3N3O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C13H16F3N3O2/c1-2-21-12(20)19-7-5-18(6-8-19)11-4-3-10(9-17-11)13(14,15)16/h3-4,9H,2,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.284 g/mol  logS: -2.04141  SlogP: 2.6904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592852  Sterimol/B1: 2.1735  Sterimol/B2: 2.75323  Sterimol/B3: 4.42294
  Sterimol/B4: 5.64293  Sterimol/L: 16.7755 
 
 Surface and Volume Properties
  Accessible surface: 518.53  Positive charged surface: 336.426  Negative charged surface: 182.104  Volume: 259.75
  Hydrophobic surface: 335.652  Hydrophilic surface: 182.878
 
 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.