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ENAMINE-ZINC04825061

 MMsINC code: MMs01553420
Type: Neutral
Formula: C16H12ClN3O3
SMILES:   Clc1cc(NC(=O)COC(=O)c2n[nH]c3c2cccc3)ccc1
InChI:   InChI=1/C16H12ClN3O3/c17-10-4-3-5-11(8-10)18-14(21)9-23-16(22)15-12-6-1-2-7-13(12)19-20-15/h1-8H,9H2,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=88.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.743 g/mol  logS: -4.93297  SlogP: 3.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00964604  Sterimol/B1: 2.45286  Sterimol/B2: 2.61558  Sterimol/B3: 3.44023
  Sterimol/B4: 5.58797  Sterimol/L: 19.5996 
 
 Surface and Volume Properties
  Accessible surface: 572.369  Positive charged surface: 281.302  Negative charged surface: 285.474  Volume: 285.125
  Hydrophobic surface: 424.907  Hydrophilic surface: 147.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.