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KEYORGANICS-ZINC01406734

 MMsINC code: MMs02109566
Type: Neutral
Formula: C14H12ClIN2O2
SMILES:   Ic1c(nc(nc1OCC(=O)c1ccc(Cl)cc1)C)C
InChI:   InChI=1/C14H12ClIN2O2/c1-8-13(16)14(18-9(2)17-8)20-7-12(19)10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=60.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -4.78012  SlogP: 3.61314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938554  Sterimol/B1: 2.51105  Sterimol/B2: 2.51204  Sterimol/B3: 4.40076
  Sterimol/B4: 6.20579  Sterimol/L: 17.0084 
 
 Surface and Volume Properties
  Accessible surface: 554.3  Positive charged surface: 256.998  Negative charged surface: 297.302  Volume: 286.125
  Hydrophobic surface: 486.682  Hydrophilic surface: 67.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.