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PUBCHEM-ZINC01073929

 MMsINC code: MMs02764516
Type: Neutral
Formula: C15H12BrClN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(Cl)ccc2)c(OC)cc1
InChI:   InChI=1/C15H12BrClN2O2/c1-21-14-6-5-11(16)8-13(14)15(20)19-18-9-10-3-2-4-12(17)7-10/h2-9H,1H3,(H,19,20)/b18-9+

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Potential Energy
Epot(MMFF94)=90.4488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.63 g/mol  logS: -5.41321  SlogP: 3.875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00260376  Sterimol/B1: 2.37198  Sterimol/B2: 2.3784  Sterimol/B3: 2.69732
  Sterimol/B4: 8.94585  Sterimol/L: 16.2147 
 
 Surface and Volume Properties
  Accessible surface: 576.984  Positive charged surface: 273.268  Negative charged surface: 303.716  Volume: 292.875
  Hydrophobic surface: 503.801  Hydrophilic surface: 73.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.