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PUBCHEM-ZINC00346849

 MMsINC code: MMs02660487
Type: Neutral
Formula: C8H3Cl5N2
SMILES:   Clc1cc(Cl)cc2[nH]c(nc12)C(Cl)(Cl)Cl
InChI:   InChI=1/C8H3Cl5N2/c9-3-1-4(10)6-5(2-3)14-7(15-6)8(11,12)13/h1-2H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.391 g/mol  logS: -5.4863  SlogP: 5.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367888  Sterimol/B1: 2.56402  Sterimol/B2: 3.24783  Sterimol/B3: 3.68426
  Sterimol/B4: 6.56707  Sterimol/L: 12.2023 
 
 Surface and Volume Properties
  Accessible surface: 437.926  Positive charged surface: 75.0293  Negative charged surface: 362.896  Volume: 212
  Hydrophobic surface: 229.397  Hydrophilic surface: 208.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.