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CHEMBRIDGE-ZINC00298500

 MMsINC code: MMs00603396
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1ccc(cc1)\C=N\NC(=O)C(O)(C)c1ccccc1
InChI:   InChI=1/C16H15BrN2O2/c1-16(21,13-5-3-2-4-6-13)15(20)19-18-11-12-7-9-14(17)10-8-12/h2-11,21H,1H3,(H,19,20)/b18-11+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=104.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -4.75321  SlogP: 3.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698173  Sterimol/B1: 2.2128  Sterimol/B2: 2.36683  Sterimol/B3: 5.27814
  Sterimol/B4: 6.20814  Sterimol/L: 17.7333 
 
 Surface and Volume Properties
  Accessible surface: 572.521  Positive charged surface: 273.017  Negative charged surface: 299.504  Volume: 293.875
  Hydrophobic surface: 457.968  Hydrophilic surface: 114.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.