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NCID-ZINC01616712

 MMsINC code: MMs02266117
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(C(=O)c2ccccc2)c(NC(=O)Cn2ccnc2)cc1
InChI:   InChI=1/C18H14ClN3O2/c19-14-6-7-16(21-17(23)11-22-9-8-20-12-22)15(10-14)18(24)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,21,23)

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Potential Energy
Epot(MMFF94)=88.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -4.68664  SlogP: 3.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152932  Sterimol/B1: 2.42934  Sterimol/B2: 2.91695  Sterimol/B3: 4.79359
  Sterimol/B4: 10.1683  Sterimol/L: 13.0801 
 
 Surface and Volume Properties
  Accessible surface: 563.137  Positive charged surface: 303.301  Negative charged surface: 259.835  Volume: 308.75
  Hydrophobic surface: 471.163  Hydrophilic surface: 91.974
 
 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.