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PUBCHEM-ZINC05173022

 MMsINC code: MMs03220214
Type: Neutral
Formula: C15H12BrClN2O2
SMILES:   Brc1cc(\C=N\NC(=O)Cc2ccc(Cl)cc2)c(O)cc1
InChI:   InChI=1/C15H12BrClN2O2/c16-12-3-6-14(20)11(8-12)9-18-19-15(21)7-10-1-4-13(17)5-2-10/h1-6,8-9,20H,7H2,(H,19,21)/b18-9+

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Potential Energy
Epot(MMFF94)=85.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.63 g/mol  logS: -5.06235  SlogP: 3.50087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042301  Sterimol/B1: 2.46516  Sterimol/B2: 3.46939  Sterimol/B3: 4.60038
  Sterimol/B4: 4.8247  Sterimol/L: 19.094 
 
 Surface and Volume Properties
  Accessible surface: 575.879  Positive charged surface: 266.902  Negative charged surface: 308.977  Volume: 293.875
  Hydrophobic surface: 468.919  Hydrophilic surface: 106.96
 
 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.