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NCID-ZINC05041503

MMsINC code: MMs02431079

Type: Neutral
Formula: C15H12F3N3O3
SMILES:   FC(F)(F)c1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1
InChI:   InChI=1/C15H12F3N3O3/c1-9-7-12(21(23)24)5-6-13(9)20-14(22)19-11-4-2-3-10(8-11)15(16,17)18/h2-8H,1H3,(H2,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.3855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.273 g/mol  logS: -5.2593  SlogP: 4.87752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425695  Sterimol/B1: 2.1283  Sterimol/B2: 2.94646  Sterimol/B3: 4.36265
  Sterimol/B4: 7.14078  Sterimol/L: 17.4342 
 
 Surface and Volume Properties
  Accessible surface: 535.059  Positive charged surface: 218.322  Negative charged surface: 316.737  Volume: 273
  Hydrophobic surface: 302.353  Hydrophilic surface: 232.706
 
 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.