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CHEMSTAR-ZINC01313481

MMsINC code: MMs01078283

Type: Neutral
Formula: C19H18F3N3O3
SMILES:   FC(F)(F)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(N2CCCCC2)cc1
InChI:   InChI=1/C19H18F3N3O3/c20-19(21,22)13-8-9-17(24-10-4-1-5-11-24)15(12-13)23-18(26)14-6-2-3-7-16(14)25(27)28/h2-3,6-9,12H,1,4-5,10-11H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.365 g/mol  logS: -5.88321  SlogP: 5.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175929  Sterimol/B1: 2.49569  Sterimol/B2: 5.17433  Sterimol/B3: 6.73644
  Sterimol/B4: 7.66984  Sterimol/L: 13.463 
 
 Surface and Volume Properties
  Accessible surface: 600.523  Positive charged surface: 302.974  Negative charged surface: 297.549  Volume: 329.625
  Hydrophobic surface: 405.532  Hydrophilic surface: 194.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.