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ENAMINE-ZINC03232032

 MMsINC code: MMs01319697
Type: Neutral
Formula: C15H14F3N3O
SMILES:   FC(F)(F)c1ccccc1-n1nc(cc1NC(=O)C1CC1)C
InChI:   InChI=1/C15H14F3N3O/c1-9-8-13(19-14(22)10-6-7-10)21(20-9)12-5-3-2-4-11(12)15(16,17)18/h2-5,8,10H,6-7H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.291 g/mol  logS: -3.73094  SlogP: 3.85952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127474  Sterimol/B1: 1.969  Sterimol/B2: 3.02554  Sterimol/B3: 4.26201
  Sterimol/B4: 9.68764  Sterimol/L: 13.022 
 
 Surface and Volume Properties
  Accessible surface: 517.921  Positive charged surface: 262.676  Negative charged surface: 255.245  Volume: 268.875
  Hydrophobic surface: 359.928  Hydrophilic surface: 157.993
 
 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.