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NCID-ZINC01765308

 MMsINC code: MMs02369429
Type: Neutral
Formula: C12H2Cl6N2O4
SMILES:   Clc1c(-c2c(Cl)c([N+](=O)[O-])c(Cl)cc2Cl)c(Cl)cc(Cl)c1[N+](=O
)[O-]
InChI:   InChI=1/C12H2Cl6N2O4/c13-3-1-5(15)11(19(21)22)9(17)7(3)8-4(14)2-6(16)12(10(8)18)20(23)24/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.876 g/mol  logS: -9.79746  SlogP: 7.0904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188594  Sterimol/B1: 2.67541  Sterimol/B2: 3.11519  Sterimol/B3: 5.39506
  Sterimol/B4: 5.53106  Sterimol/L: 14.4008 
 
 Surface and Volume Properties
  Accessible surface: 536.002  Positive charged surface: 50.4655  Negative charged surface: 485.536  Volume: 299
  Hydrophobic surface: 388.618  Hydrophilic surface: 147.384
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.