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PUBCHEM-ZINC02522135

 MMsINC code: MMs02893238
Type: Neutral
Formula: C12H11F3N4O
SMILES:   FC(F)(F)c1n(ncc1C(=O)NN)-c1ccccc1C
InChI:   InChI=1/C12H11F3N4O/c1-7-4-2-3-5-9(7)19-10(12(13,14)15)8(6-17-19)11(20)18-16/h2-6H,16H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.241 g/mol  logS: -3.14078  SlogP: 2.11452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674753  Sterimol/B1: 2.27227  Sterimol/B2: 2.69501  Sterimol/B3: 3.78838
  Sterimol/B4: 6.6258  Sterimol/L: 14.5116 
 
 Surface and Volume Properties
  Accessible surface: 449.711  Positive charged surface: 236.154  Negative charged surface: 213.557  Volume: 231.75
  Hydrophobic surface: 244.126  Hydrophilic surface: 205.585
 
 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.