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CHEMBRIDGE-ZINC02845584

 MMsINC code: MMs00725684
Type: Neutral
Formula: C15H14F3N3O2
SMILES:   FC(F)(F)c1cc(nc(NCCO)c1C(=O)N)-c1ccccc1
InChI:   InChI=1/C15H14F3N3O2/c16-15(17,18)10-8-11(9-4-2-1-3-5-9)21-14(20-6-7-22)12(10)13(19)23/h1-5,8,22H,6-7H2,(H2,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.29 g/mol  logS: -3.73577  SlogP: 2.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416623  Sterimol/B1: 3.02532  Sterimol/B2: 3.09554  Sterimol/B3: 4.3198
  Sterimol/B4: 7.18631  Sterimol/L: 13.6882 
 
 Surface and Volume Properties
  Accessible surface: 533.126  Positive charged surface: 279.649  Negative charged surface: 247.942  Volume: 275.625
  Hydrophobic surface: 280.706  Hydrophilic surface: 252.42
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.