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CHEMSTAR-ZINC04499592

 MMsINC code: MMs01112304
Type: Neutral
Formula: C14H10BrCl2NO
SMILES:   Brc1cc(\N=C\c2cc(Cl)cc(Cl)c2OC)ccc1
InChI:   InChI=1/C14H10BrCl2NO/c1-19-14-9(5-11(16)7-13(14)17)8-18-12-4-2-3-10(15)6-12/h2-8H,1H3/b18-8+

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Potential Energy
Epot(MMFF94)=63.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.05 g/mol  logS: -5.91897  SlogP: 5.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338177  Sterimol/B1: 2.23661  Sterimol/B2: 2.85546  Sterimol/B3: 3.34809
  Sterimol/B4: 7.54437  Sterimol/L: 14.2192 
 
 Surface and Volume Properties
  Accessible surface: 519.734  Positive charged surface: 199.527  Negative charged surface: 320.207  Volume: 280.125
  Hydrophobic surface: 499.793  Hydrophilic surface: 19.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.