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ENAMINE-ZINC05249107

 MMsINC code: MMs01601438
Type: Neutral
Formula: C13H8F3N3O4
SMILES:   FC(F)(F)c1cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C13H8F3N3O4/c14-13(15,16)8-2-1-3-9(6-8)17-11-5-4-10(18(20)21)7-12(11)19(22)23/h1-7,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.218 g/mol  logS: -5.64221  SlogP: 4.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110821  Sterimol/B1: 2.30862  Sterimol/B2: 3.45403  Sterimol/B3: 5.14675
  Sterimol/B4: 5.3746  Sterimol/L: 14.9666 
 
 Surface and Volume Properties
  Accessible surface: 487.435  Positive charged surface: 149.109  Negative charged surface: 338.326  Volume: 244.125
  Hydrophobic surface: 219.616  Hydrophilic surface: 267.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.