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ENAMINE-ZINC03885147

 MMsINC code: MMs01527040
Type: Tautomer
Formula: C9H6F3NO2
SMILES:   FC(F)(F)/C(/O)=C\C(=O)c1ncccc1
InChI:   InChI=1/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6/h1-5,15H/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.146 g/mol  logS: -1.84746  SlogP: 2.6884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.016325  Sterimol/B1: 2.51494  Sterimol/B2: 2.68996  Sterimol/B3: 2.70737
  Sterimol/B4: 4.85055  Sterimol/L: 12.3057 
 
 Surface and Volume Properties
  Accessible surface: 372.924  Positive charged surface: 169.123  Negative charged surface: 203.802  Volume: 166.25
  Hydrophobic surface: 204.511  Hydrophilic surface: 168.413
 
 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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Parent related molecule:


MMs01527037
ENAMINE-ZINC03885147