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PUBCHEM-ZINC05974311

 MMsINC code: MMs03469974
Type: Neutral
Formula: C18H13Cl3N2O
SMILES:   Clc1cc(Cl)ccc1C1(OCc2c1cc(Cl)cc2)Cn1ccnc1
InChI:   InChI=1/C18H13Cl3N2O/c19-13-2-1-12-9-24-18(16(12)7-13,10-23-6-5-22-11-23)15-4-3-14(20)8-17(15)21/h1-8,11H,9-10H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=105.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.674 g/mol  logS: -5.88682  SlogP: 6.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244917  Sterimol/B1: 3.80185  Sterimol/B2: 5.47962  Sterimol/B3: 5.54559
  Sterimol/B4: 5.68731  Sterimol/L: 13.2137 
 
 Surface and Volume Properties
  Accessible surface: 548.736  Positive charged surface: 257.93  Negative charged surface: 290.806  Volume: 319.25
  Hydrophobic surface: 507.171  Hydrophilic surface: 41.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.