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CHEMSTAR-ZINC04545306

 MMsINC code: MMs01116710
Type: Neutral
Formula: C18H13ClN2O2
SMILES:   Clc1cc2cc(oc2cc1)C(=O)N\N=C\C=C\c1ccccc1
InChI:   InChI=1/C18H13ClN2O2/c19-15-8-9-16-14(11-15)12-17(23-16)18(22)21-20-10-4-7-13-5-2-1-3-6-13/h1-12H,(H,21,22)/b7-4+,20-10+

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Potential Energy
Epot(MMFF94)=78.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.767 g/mol  logS: -6.37651  SlogP: 4.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.59749e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09951  Sterimol/B3: 3.75284
  Sterimol/B4: 4.54041  Sterimol/L: 21.8615 
 
 Surface and Volume Properties
  Accessible surface: 601.597  Positive charged surface: 282.387  Negative charged surface: 313.581  Volume: 299.625
  Hydrophobic surface: 506.163  Hydrophilic surface: 95.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.