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PUBCHEM-ZINC05378908

 MMsINC code: MMs03251666
Type: Neutral
Formula: C16H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2)c(OC(=O)C)cc1
InChI:   InChI=1/C16H13BrN2O3/c1-11(20)22-15-8-7-14(17)9-13(15)10-18-19-16(21)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)/b18-10+

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Potential Energy
Epot(MMFF94)=94.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.195 g/mol  logS: -4.98206  SlogP: 3.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150369  Sterimol/B1: 2.40465  Sterimol/B2: 2.964  Sterimol/B3: 2.98112
  Sterimol/B4: 8.2743  Sterimol/L: 17.0626 
 
 Surface and Volume Properties
  Accessible surface: 553.607  Positive charged surface: 265.759  Negative charged surface: 287.848  Volume: 297.125
  Hydrophobic surface: 469.059  Hydrophilic surface: 84.548
 
 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.