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CHEMBRIDGE-ZINC04841354

 MMsINC code: MMs00798535
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1ccc(cc1NC(=O)C(C)(C)C)-c1oc2cccnc2n1
InChI:   InChI=1/C17H16ClN3O2/c1-17(2,3)16(22)20-12-9-10(6-7-11(12)18)15-21-14-13(23-15)5-4-8-19-14/h4-9H,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -6.70108  SlogP: 4.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342893  Sterimol/B1: 2.52777  Sterimol/B2: 2.58563  Sterimol/B3: 4.13016
  Sterimol/B4: 8.41638  Sterimol/L: 16.5756 
 
 Surface and Volume Properties
  Accessible surface: 565.359  Positive charged surface: 325.511  Negative charged surface: 239.848  Volume: 302
  Hydrophobic surface: 428.967  Hydrophilic surface: 136.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.