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MAYBRIDGE-ZINC00127796

 MMsINC code: MMs02136651
Type: Neutral
Formula: C14H14Cl2N2O2
SMILES:   Clc1cccc(Cl)c1Cn1nc(cc1C)C(OCC)=O
InChI:   InChI=1/C14H14Cl2N2O2/c1-3-20-14(19)13-7-9(2)18(17-13)8-10-11(15)5-4-6-12(10)16/h4-7H,3,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=93.3724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.184 g/mol  logS: -4.12666  SlogP: 3.98972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791332  Sterimol/B1: 3.28454  Sterimol/B2: 3.67846  Sterimol/B3: 3.92663
  Sterimol/B4: 6.89117  Sterimol/L: 14.4944 
 
 Surface and Volume Properties
  Accessible surface: 520.176  Positive charged surface: 280.378  Negative charged surface: 239.799  Volume: 273.375
  Hydrophobic surface: 424.193  Hydrophilic surface: 95.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.