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ALFAAESAR-ZINC01233396

 MMsINC code: MMs00021204
Type: Neutral
Formula: C7H7F3N2
SMILES:   FC(F)(F)c1cc(N)ccc1N
InChI:   InChI=1/C7H7F3N2/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.141 g/mol  logS: -1.88319  SlogP: 2.1813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311268  Sterimol/B1: 2.6367  Sterimol/B2: 2.64044  Sterimol/B3: 3.01248
  Sterimol/B4: 5.57891  Sterimol/L: 9.33725 
 
 Surface and Volume Properties
  Accessible surface: 324.026  Positive charged surface: 156.156  Negative charged surface: 167.87  Volume: 141.375
  Hydrophobic surface: 117.636  Hydrophilic surface: 206.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.