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ASINEX-ZINC04610360

 MMsINC code: MMs00355420
Type: Neutral
Formula: C15H11Br2N3O
SMILES:   Brc1cc(Br)cc\2c1N(C)C(=O)/C/2=N\Nc1ccccc1
InChI:   InChI=1/C15H11Br2N3O/c1-20-14-11(7-9(16)8-12(14)17)13(15(20)21)19-18-10-5-3-2-4-6-10/h2-8,18H,1H3/b19-13+

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Potential Energy
Epot(MMFF94)=114.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.081 g/mol  logS: -5.73143  SlogP: 4.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00558965  Sterimol/B1: 2.24456  Sterimol/B2: 2.51038  Sterimol/B3: 2.75626
  Sterimol/B4: 8.82095  Sterimol/L: 15.856 
 
 Surface and Volume Properties
  Accessible surface: 535.981  Positive charged surface: 223.523  Negative charged surface: 312.457  Volume: 294.5
  Hydrophobic surface: 472.971  Hydrophilic surface: 63.01
 
 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.