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CHEMBRIDGE-ZINC00692398

 MMsINC code: MMs00640721
Type: Neutral
Formula: C19H9F3N2O4
SMILES:   FC(F)(F)c1cc(N2C(=O)c3c4c(cccc4c([N+](=O)[O-])cc3)C2=O)ccc1
InChI:   InChI=1/C19H9F3N2O4/c20-19(21,22)10-3-1-4-11(9-10)23-17(25)13-6-2-5-12-15(24(27)28)8-7-14(16(12)13)18(23)26/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.285 g/mol  logS: -7.48325  SlogP: 4.8789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863402  Sterimol/B1: 2.46919  Sterimol/B2: 4.63424  Sterimol/B3: 5.11174
  Sterimol/B4: 5.87348  Sterimol/L: 16.1711 
 
 Surface and Volume Properties
  Accessible surface: 548.613  Positive charged surface: 191.192  Negative charged surface: 346.606  Volume: 300.125
  Hydrophobic surface: 312.017  Hydrophilic surface: 236.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.