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PUBCHEM-ZINC05059967

 MMsINC code: MMs03194787
Type: Neutral
Formula: C14H10Cl3N3O3
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(O\N=C(\N)/c1ccncc1)=O
InChI:   InChI=1/C14H10Cl3N3O3/c15-9-5-11(17)12(6-10(9)16)22-7-13(21)23-20-14(18)8-1-3-19-4-2-8/h1-6H,7H2,(H2,18,20)

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Potential Energy
Epot(MMFF94)=101.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.611 g/mol  logS: -4.94978  SlogP: 3.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00214453  Sterimol/B1: 2.37305  Sterimol/B2: 2.37706  Sterimol/B3: 4.06099
  Sterimol/B4: 6.04811  Sterimol/L: 19.4104 
 
 Surface and Volume Properties
  Accessible surface: 581.355  Positive charged surface: 274.309  Negative charged surface: 307.046  Volume: 297.875
  Hydrophobic surface: 456.87  Hydrophilic surface: 124.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.