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CHEMBLOCK-ZINC01422546

 MMsINC code: MMs00519153
Type: Neutral
Formula: C16H15F3N2O
SMILES:   FC(F)(F)c1ccc(-n2ncc3c2CC(CC3=O)(C)C)cc1
InChI:   InChI=1/C16H15F3N2O/c1-15(2)7-13-12(14(22)8-15)9-20-21(13)11-5-3-10(4-6-11)16(17,18)19/h3-6,9H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.303 g/mol  logS: -4.35117  SlogP: 4.35767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933038  Sterimol/B1: 2.0527  Sterimol/B2: 3.31857  Sterimol/B3: 3.67584
  Sterimol/B4: 7.84367  Sterimol/L: 13.8419 
 
 Surface and Volume Properties
  Accessible surface: 498.409  Positive charged surface: 244.511  Negative charged surface: 253.898  Volume: 268.625
  Hydrophobic surface: 302.11  Hydrophilic surface: 196.299
 
 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.