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NCID-ZINC01679387

 MMsINC code: MMs02313966
Type: Neutral
Formula: C13H7F3N2O5
SMILES:   FC(F)(F)c1cc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C13H7F3N2O5/c14-13(15,16)8-2-1-3-10(6-8)23-12-5-4-9(17(19)20)7-11(12)18(21)22/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.202 g/mol  logS: -5.8046  SlogP: 4.6256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124242  Sterimol/B1: 2.32293  Sterimol/B2: 3.91284  Sterimol/B3: 5.52383
  Sterimol/B4: 5.88058  Sterimol/L: 13.724 
 
 Surface and Volume Properties
  Accessible surface: 480.771  Positive charged surface: 138.073  Negative charged surface: 342.698  Volume: 242.75
  Hydrophobic surface: 217.691  Hydrophilic surface: 263.08
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.