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CHEMBRIDGE-ZINC05013877

 MMsINC code: MMs00826624
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)c1cc(cc(c1)C)C)/N
InChI:   InChI=1/C16H15BrN2O2/c1-10-7-11(2)9-13(8-10)16(20)21-19-15(18)12-3-5-14(17)6-4-12/h3-9H,1-2H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -5.96646  SlogP: 3.54324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457678  Sterimol/B1: 2.06859  Sterimol/B2: 2.51213  Sterimol/B3: 2.51475
  Sterimol/B4: 7.20588  Sterimol/L: 18.2706 
 
 Surface and Volume Properties
  Accessible surface: 568.373  Positive charged surface: 276.016  Negative charged surface: 292.357  Volume: 294.5
  Hydrophobic surface: 467.661  Hydrophilic surface: 100.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.