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PUBCHEM-ZINC00710836

 MMsINC code: MMs02731945
Type: Neutral
Formula: C17H12Cl3N3
SMILES:   Clc1cc(Cl)ccc1\C=N\c1[nH]nc(C)c1-c1ccc(Cl)cc1
InChI:   InChI=1/C17H12Cl3N3/c1-10-16(11-2-5-13(18)6-3-11)17(23-22-10)21-9-12-4-7-14(19)8-15(12)20/h2-9H,1H3,(H,22,23)/b21-9+

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Potential Energy
Epot(MMFF94)=86.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.663 g/mol  logS: -6.99956  SlogP: 6.09592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501529  Sterimol/B1: 3.05765  Sterimol/B2: 3.31105  Sterimol/B3: 3.51733
  Sterimol/B4: 8.86678  Sterimol/L: 14.9504 
 
 Surface and Volume Properties
  Accessible surface: 568.355  Positive charged surface: 248.942  Negative charged surface: 319.414  Volume: 312.625
  Hydrophobic surface: 501.731  Hydrophilic surface: 66.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.