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KEYORGANICS-ZINC03049017

 MMsINC code: MMs02111636
Type: Neutral
Formula: C19H11F3N2O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(-n2c3c(c4c2cccc4)cccc3)cc1
InChI:   InChI=1/C19H11F3N2O2/c20-19(21,22)12-9-10-17(18(11-12)24(25)26)23-15-7-3-1-5-13(15)14-6-2-4-8-16(14)23/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.303 g/mol  logS: -7.08611  SlogP: 6.0222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131574  Sterimol/B1: 2.93233  Sterimol/B2: 3.72933  Sterimol/B3: 5.26949
  Sterimol/B4: 9.00069  Sterimol/L: 13.315 
 
 Surface and Volume Properties
  Accessible surface: 537.888  Positive charged surface: 197.778  Negative charged surface: 332.458  Volume: 294.5
  Hydrophobic surface: 374.057  Hydrophilic surface: 163.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.