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ASINEX-ZINC00384383

 MMsINC code: MMs00127905
Type: Neutral
Formula: C17H12ClN3O3
SMILES:   Clc1cc(C(=O)Nc2ccncc2)c(NC(=O)c2occc2)cc1
InChI:   InChI=1/C17H12ClN3O3/c18-11-3-4-14(21-17(23)15-2-1-9-24-15)13(10-11)16(22)20-12-5-7-19-8-6-12/h1-10H,(H,21,23)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=84.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.754 g/mol  logS: -4.55258  SlogP: 3.8326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254377  Sterimol/B1: 2.31249  Sterimol/B2: 2.98457  Sterimol/B3: 3.09049
  Sterimol/B4: 10.4254  Sterimol/L: 15.0428 
 
 Surface and Volume Properties
  Accessible surface: 566.838  Positive charged surface: 299.058  Negative charged surface: 267.78  Volume: 299.125
  Hydrophobic surface: 482.181  Hydrophilic surface: 84.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.