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ASINEX-ZINC04058882

 MMsINC code: MMs00298655
Type: Neutral
Formula: C12H12F3N3O4
SMILES:   FC(F)(F)C1CCCN(C1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H12F3N3O4/c13-12(14,15)8-2-1-5-16(7-8)10-4-3-9(17(19)20)6-11(10)18(21)22/h3-4,6,8H,1-2,5,7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.239 g/mol  logS: -4.60445  SlogP: 3.7016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16783  Sterimol/B1: 2.44965  Sterimol/B2: 3.59536  Sterimol/B3: 4.81247
  Sterimol/B4: 6.41605  Sterimol/L: 14.0037 
 
 Surface and Volume Properties
  Accessible surface: 469.472  Positive charged surface: 186.471  Negative charged surface: 283.001  Volume: 242.875
  Hydrophobic surface: 218.983  Hydrophilic surface: 250.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.