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ENAMINE-ZINC06648126

 MMsINC code: MMs01689836
Type: Neutral
Formula: C17H11F3N6O
SMILES:   FC(F)(F)c1cc(ccc1)-c1nn(nn1)CC(=O)Nc1ccccc1C#N
InChI:   InChI=1/C17H11F3N6O/c18-17(19,20)13-6-3-5-11(8-13)16-23-25-26(24-16)10-15(27)22-14-7-2-1-4-12(14)9-21/h1-8H,10H2,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.31 g/mol  logS: -5.31904  SlogP: 3.44718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668973  Sterimol/B1: 2.89028  Sterimol/B2: 3.81043  Sterimol/B3: 4.90333
  Sterimol/B4: 6.73887  Sterimol/L: 18.1962 
 
 Surface and Volume Properties
  Accessible surface: 604.459  Positive charged surface: 258.841  Negative charged surface: 345.618  Volume: 308.5
  Hydrophobic surface: 333.257  Hydrophilic surface: 271.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.