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ASINEX-ZINC00830119

 MMsINC code: MMs00185101
Type: Neutral
Formula: C18H12BrClN2O3
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(NC(=O)c2ccccc2)c(Cl)cc1
InChI:   InChI=1/C18H12BrClN2O3/c19-16-9-8-15(25-16)18(24)21-12-6-7-13(20)14(10-12)22-17(23)11-4-2-1-3-5-11/h1-10H,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=89.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.662 g/mol  logS: -7.21237  SlogP: 5.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112694  Sterimol/B1: 2.48966  Sterimol/B2: 2.87978  Sterimol/B3: 5.02927
  Sterimol/B4: 7.29204  Sterimol/L: 18.6379 
 
 Surface and Volume Properties
  Accessible surface: 619.055  Positive charged surface: 248.753  Negative charged surface: 370.303  Volume: 330.625
  Hydrophobic surface: 533.22  Hydrophilic surface: 85.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.