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PUBCHEM-ZINC02576225

 MMsINC code: MMs02903596
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2)c(OC)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-20-14-8-7-12(16)9-13(14)15(19)18-17-10-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/b17-10+

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Potential Energy
Epot(MMFF94)=93.0752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.67892  SlogP: 3.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00260728  Sterimol/B1: 2.37238  Sterimol/B2: 2.3777  Sterimol/B3: 2.53995
  Sterimol/B4: 8.94268  Sterimol/L: 16.1897 
 
 Surface and Volume Properties
  Accessible surface: 549.492  Positive charged surface: 289.606  Negative charged surface: 259.886  Volume: 277.875
  Hydrophobic surface: 476.56  Hydrophilic surface: 72.932
 
 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.