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PHARMEK-ZINC01099004

 MMsINC code: MMs02618499
Type: Neutral
Formula: C15H15BrN2O3
SMILES:   Brc1ccc(nc1C)NC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C15H15BrN2O3/c1-9-13(16)4-5-14(17-9)18-15(19)10-6-11(20-2)8-12(7-10)21-3/h4-8H,1-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=79.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.2 g/mol  logS: -3.91253  SlogP: 3.42202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00781409  Sterimol/B1: 2.45111  Sterimol/B2: 2.51341  Sterimol/B3: 2.76009
  Sterimol/B4: 6.8091  Sterimol/L: 16.6626 
 
 Surface and Volume Properties
  Accessible surface: 550.868  Positive charged surface: 333.904  Negative charged surface: 216.964  Volume: 286.5
  Hydrophobic surface: 478.673  Hydrophilic surface: 72.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.