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KEYORGANICS-ZINC02529137

 MMsINC code: MMs02110425
Type: Neutral
Formula: C12H8Cl5N3O2
SMILES:   Clc1cc(-n2nc(nc2C(Cl)(Cl)Cl)C(OCC)=O)ccc1Cl
InChI:   InChI=1/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3

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Potential Energy
Epot(MMFF94)=106.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.48 g/mol  logS: -5.92373  SlogP: 4.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420198  Sterimol/B1: 3.74734  Sterimol/B2: 3.82513  Sterimol/B3: 4.34679
  Sterimol/B4: 5.35605  Sterimol/L: 17.2215 
 
 Surface and Volume Properties
  Accessible surface: 563.584  Positive charged surface: 183.9  Negative charged surface: 379.684  Volume: 294.625
  Hydrophobic surface: 317.669  Hydrophilic surface: 245.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.