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CHEMBLOCK-ZINC04751431

 MMsINC code: MMs00576698
Type: Neutral
Formula: C16H11BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)Nc1cc2c(cc1)C(=O)N(C)C2=O
InChI:   InChI=1/C16H11BrN2O3/c1-19-15(21)12-7-6-11(8-13(12)16(19)22)18-14(20)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=61.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.179 g/mol  logS: -4.99511  SlogP: 2.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142606  Sterimol/B1: 2.50144  Sterimol/B2: 2.91672  Sterimol/B3: 3.47302
  Sterimol/B4: 4.89211  Sterimol/L: 18.4981 
 
 Surface and Volume Properties
  Accessible surface: 535.871  Positive charged surface: 260.422  Negative charged surface: 275.449  Volume: 285.875
  Hydrophobic surface: 412.502  Hydrophilic surface: 123.369
 
 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.