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NANOSIN-ZINC01501163

 MMsINC code: MMs02194353
Type: Neutral
Formula: C15H12BrClN2O3
SMILES:   Brc1cc(Cl)cc(\C=N\NC(=O)c2ccc(OC)cc2)c1O
InChI:   InChI=1/C15H12BrClN2O3/c1-22-12-4-2-9(3-5-12)15(21)19-18-8-10-6-11(17)7-13(16)14(10)20/h2-8,20H,1H3,(H,19,21)/b18-8+

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Potential Energy
Epot(MMFF94)=99.3544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.629 g/mol  logS: -5.05126  SlogP: 3.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00310748  Sterimol/B1: 2.36437  Sterimol/B2: 2.3843  Sterimol/B3: 3.56436
  Sterimol/B4: 6.1224  Sterimol/L: 18.4467 
 
 Surface and Volume Properties
  Accessible surface: 586.204  Positive charged surface: 285.844  Negative charged surface: 300.36  Volume: 300.25
  Hydrophobic surface: 478.979  Hydrophilic surface: 107.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.