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CHEMBLOCK-ZINC04625462

 MMsINC code: MMs00565238
Type: Neutral
Formula: C16H11Cl2N3O
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C16H11Cl2N3O/c17-12-7-6-11(8-13(12)18)16(22)19-15-9-14(20-21-15)10-4-2-1-3-5-10/h1-9H,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=84.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.19 g/mol  logS: -5.96593  SlogP: 4.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.10903e-07  Sterimol/B1: 2.10004  Sterimol/B2: 2.10052  Sterimol/B3: 3.28672
  Sterimol/B4: 5.80151  Sterimol/L: 18.256 
 
 Surface and Volume Properties
  Accessible surface: 552.174  Positive charged surface: 224.22  Negative charged surface: 327.953  Volume: 285.875
  Hydrophobic surface: 452.846  Hydrophilic surface: 99.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.