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PUBCHEM-ZINC06568028

 MMsINC code: MMs03801974
Type: Neutral
Formula: C8H5BrN6
SMILES:   Br\C(=N\N=C1N=NN=N1)\c1ccccc1
InChI:   InChI=1/C8H5BrN6/c9-7(6-4-2-1-3-5-6)10-11-8-12-14-15-13-8/h1-5H/b10-7-

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Potential Energy
Epot(MMFF94)=83.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.074 g/mol  logS: -3.92361  SlogP: 2.9321  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.02717e-07  Sterimol/B1: 2.16439  Sterimol/B2: 2.16761  Sterimol/B3: 3.3227
  Sterimol/B4: 5.95447  Sterimol/L: 13.5123 
 
 Surface and Volume Properties
  Accessible surface: 410.562  Positive charged surface: 117.543  Negative charged surface: 225.083  Volume: 191.625
  Hydrophobic surface: 326.359  Hydrophilic surface: 84.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.