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ASINEX-ZINC05003844

 MMsINC code: MMs00433334
Type: Neutral
Formula: C12H5F5N2O3
SMILES:   Fc1c(Oc2cc([N+](=O)[O-])c(N)cc2)c(F)c(F)c(F)c1F
InChI:   InChI=1/C12H5F5N2O3/c13-7-8(14)10(16)12(11(17)9(7)15)22-4-1-2-5(18)6(3-4)19(20)21/h1-3H,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.173 g/mol  logS: -5.1536  SlogP: 3.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103973  Sterimol/B1: 3.33913  Sterimol/B2: 3.83491  Sterimol/B3: 3.9796
  Sterimol/B4: 4.70607  Sterimol/L: 13.9282 
 
 Surface and Volume Properties
  Accessible surface: 455.732  Positive charged surface: 162.312  Negative charged surface: 293.42  Volume: 221.75
  Hydrophobic surface: 327.825  Hydrophilic surface: 127.907
 
 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.