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ENAMINE-ZINC03348833

 MMsINC code: MMs01388182
Type: Neutral
Formula: C20H13ClN4O4
SMILES:   Clc1ccc(-n2nc(C(=O)n3ncc(c3)C(=O)c3ccccc3O)c(O)c2)cc1
InChI:   InChI=1/C20H13ClN4O4/c21-13-5-7-14(8-6-13)24-11-17(27)18(23-24)20(29)25-10-12(9-22-25)19(28)15-3-1-2-4-16(15)26/h1-11,26-27H

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Potential Energy
Epot(MMFF94)=131.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.801 g/mol  logS: -4.26017  SlogP: 3.0529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397346  Sterimol/B1: 2.46062  Sterimol/B2: 5.2781  Sterimol/B3: 5.33914
  Sterimol/B4: 7.35212  Sterimol/L: 16.9491 
 
 Surface and Volume Properties
  Accessible surface: 649.926  Positive charged surface: 305.357  Negative charged surface: 344.569  Volume: 350.625
  Hydrophobic surface: 433.387  Hydrophilic surface: 216.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.