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IBS-ZINC05556942

 MMsINC code: MMs01955682
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccc(NC(=O)CCc2onc(n2)-c2ccccc2)cc1
InChI:   InChI=1/C17H14ClN3O2/c18-13-6-8-14(9-7-13)19-15(22)10-11-16-20-17(21-23-16)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=75.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -5.8314  SlogP: 3.96127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343822  Sterimol/B1: 2.54888  Sterimol/B2: 3.38208  Sterimol/B3: 4.32676
  Sterimol/B4: 4.38332  Sterimol/L: 20.7358 
 
 Surface and Volume Properties
  Accessible surface: 593.559  Positive charged surface: 297.825  Negative charged surface: 295.734  Volume: 295.25
  Hydrophobic surface: 500.927  Hydrophilic surface: 92.632
 
 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.