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ASINEX-ZINC00534793

 MMsINC code: MMs00138454
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1ccccc1C(=O)Nc1nc2CC(CC(=O)c2cn1)(C)C
InChI:   InChI=1/C17H16ClN3O2/c1-17(2)7-13-11(14(22)8-17)9-19-16(20-13)21-15(23)10-5-3-4-6-12(10)18/h3-6,9H,7-8H2,1-2H3,(H,19,20,21,23)

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Potential Energy
Epot(MMFF94)=64.8061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -5.34959  SlogP: 3.53737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300639  Sterimol/B1: 1.99965  Sterimol/B2: 4.01474  Sterimol/B3: 4.79317
  Sterimol/B4: 5.02877  Sterimol/L: 17.0538 
 
 Surface and Volume Properties
  Accessible surface: 548.177  Positive charged surface: 318.643  Negative charged surface: 229.534  Volume: 297.875
  Hydrophobic surface: 411.358  Hydrophilic surface: 136.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.