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PUBCHEM-ZINC04245781

 MMsINC code: MMs03107179
Type: Neutral
Formula: C11H8F3N3O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCC(OCC#N)=O)cc1
InChI:   InChI=1/C11H8F3N3O4/c12-11(13,14)7-1-2-8(9(5-7)17(19)20)16-6-10(18)21-4-3-15/h1-2,5,16H,4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.196 g/mol  logS: -3.81366  SlogP: 2.40378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0167066  Sterimol/B1: 2.52523  Sterimol/B2: 2.53343  Sterimol/B3: 2.74214
  Sterimol/B4: 6.73083  Sterimol/L: 16.2707 
 
 Surface and Volume Properties
  Accessible surface: 491.596  Positive charged surface: 197.67  Negative charged surface: 293.926  Volume: 229
  Hydrophobic surface: 163.197  Hydrophilic surface: 328.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.