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KEYORGANICS-ZINC04049877

 MMsINC code: MMs02118509
Type: Neutral
Formula: C9H5F3N2O
SMILES:   FC(F)(F)C(=O)c1c2cccnc2[nH]c1
InChI:   InChI=1/C9H5F3N2O/c10-9(11,12)7(15)6-4-14-8-5(6)2-1-3-13-8/h1-4H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.146 g/mol  logS: -3.51416  SlogP: 2.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210613  Sterimol/B1: 2.54153  Sterimol/B2: 2.72448  Sterimol/B3: 2.72773
  Sterimol/B4: 5.42857  Sterimol/L: 11.3822 
 
 Surface and Volume Properties
  Accessible surface: 358.049  Positive charged surface: 151.091  Negative charged surface: 200.299  Volume: 161
  Hydrophobic surface: 159.742  Hydrophilic surface: 198.307
 
 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.