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ENAMINE-ZINC03287174

 MMsINC code: MMs01351103
Type: Neutral
Formula: C9H10F3N3O3
SMILES:   FC(F)(F)C(=O)C=1C(=O)NC(=O)N(CCC)C=1N
InChI:   InChI=1/C9H10F3N3O3/c1-2-3-15-6(13)4(5(16)9(10,11)12)7(17)14-8(15)18/h2-3,13H2,1H3,(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.191 g/mol  logS: -2.30609  SlogP: 0.6698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578188  Sterimol/B1: 2.53198  Sterimol/B2: 3.10925  Sterimol/B3: 3.4942
  Sterimol/B4: 4.97268  Sterimol/L: 12.6319 
 
 Surface and Volume Properties
  Accessible surface: 410.207  Positive charged surface: 215.761  Negative charged surface: 194.446  Volume: 199
  Hydrophobic surface: 121.331  Hydrophilic surface: 288.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.