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ASINEX-ZINC03921229

 MMsINC code: MMs00294590
Type: Neutral
Formula: C8H6F3N3O3
SMILES:   FC(F)(F)C(=O)NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H6F3N3O3/c9-8(10,11)7(15)13-12-5-1-3-6(4-2-5)14(16)17/h1-4,12H,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.148 g/mol  logS: -3.15748  SlogP: 2.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112625  Sterimol/B1: 2.53911  Sterimol/B2: 2.63661  Sterimol/B3: 2.64052
  Sterimol/B4: 5.242  Sterimol/L: 14.2501 
 
 Surface and Volume Properties
  Accessible surface: 407.703  Positive charged surface: 121.017  Negative charged surface: 286.686  Volume: 178.75
  Hydrophobic surface: 146.409  Hydrophilic surface: 261.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.