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IBS-ZINC04994957

 MMsINC code: MMs01910996
Type: Neutral
Formula: C16H10F3N3O5
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccc([N+](=O)[O-])cc1)-c1ccc(O)c(O)c1O
InChI:   InChI=1/C16H10F3N3O5/c17-16(18,19)15-11(7-1-3-8(4-2-7)22(26)27)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,23-25H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.266 g/mol  logS: -5.55633  SlogP: 4.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140562  Sterimol/B1: 2.578  Sterimol/B2: 4.57258  Sterimol/B3: 5.82919
  Sterimol/B4: 6.19872  Sterimol/L: 12.6857 
 
 Surface and Volume Properties
  Accessible surface: 542.324  Positive charged surface: 244.632  Negative charged surface: 297.692  Volume: 290.875
  Hydrophobic surface: 178.656  Hydrophilic surface: 363.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.