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PUBCHEM-ZINC06092397

 MMsINC code: MMs03538501
Type: Neutral
Formula: C16H12Cl3N3O
SMILES:   Clc1cc(Cl)ccc1C(O)(Cn1ncnc1)c1cc(Cl)ccc1
InChI:   InChI=1/C16H12Cl3N3O/c17-12-3-1-2-11(6-12)16(23,8-22-10-20-9-21-22)14-5-4-13(18)7-15(14)19/h1-7,9-10,23H,8H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=95.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.651 g/mol  logS: -5.41352  SlogP: 4.7523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162738  Sterimol/B1: 2.5355  Sterimol/B2: 2.98569  Sterimol/B3: 5.96566
  Sterimol/B4: 7.94205  Sterimol/L: 14.3807 
 
 Surface and Volume Properties
  Accessible surface: 536.033  Positive charged surface: 240.105  Negative charged surface: 295.928  Volume: 304.625
  Hydrophobic surface: 461.15  Hydrophilic surface: 74.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.