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KEYORGANICS-ZINC03052812

 MMsINC code: MMs02111854
Type: Neutral
Formula: C20H14Cl2N2O
SMILES:   Clc1cccc(Cl)c1COn1c2c(nc1-c1ccccc1)cccc2
InChI:   InChI=1/C20H14Cl2N2O/c21-16-9-6-10-17(22)15(16)13-25-24-19-12-5-4-11-18(19)23-20(24)14-7-2-1-3-8-14/h1-12H,13H2

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Potential Energy
Epot(MMFF94)=70.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.251 g/mol  logS: -7.75351  SlogP: 5.9053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315172  Sterimol/B1: 2.44039  Sterimol/B2: 2.56956  Sterimol/B3: 3.30049
  Sterimol/B4: 10.5881  Sterimol/L: 14.4821 
 
 Surface and Volume Properties
  Accessible surface: 558.779  Positive charged surface: 259.874  Negative charged surface: 298.905  Volume: 330.125
  Hydrophobic surface: 527.029  Hydrophilic surface: 31.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.