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ASINEX-ZINC00274141

 MMsINC code: MMs00105453
Type: Neutral
Formula: C8H5BrN2O2
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/O)cc1
InChI:   InChI=1/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,13H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=58.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.044 g/mol  logS: -2.94633  SlogP: 1.5795  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.58667e-07  Sterimol/B1: 2.16523  Sterimol/B2: 2.16677  Sterimol/B3: 3.98143
  Sterimol/B4: 4.91177  Sterimol/L: 11.2201 
 
 Surface and Volume Properties
  Accessible surface: 373.523  Positive charged surface: 160.328  Negative charged surface: 213.196  Volume: 170.5
  Hydrophobic surface: 213.003  Hydrophilic surface: 160.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.