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PUBCHEM-ZINC06058423

 MMsINC code: MMs03517313
Type: Neutral
Formula: C9H9BrN6
SMILES:   Brc1ccc(N=Nc2c(n[nH]c2N)N)cc1
InChI:   InChI=1/C9H9BrN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4H,(H5,11,12,15,16)/b14-13+

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Potential Energy
Epot(MMFF94)=52.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.117 g/mol  logS: -2.86839  SlogP: 2.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31162e-06  Sterimol/B1: 2.15943  Sterimol/B2: 2.17257  Sterimol/B3: 3.48775
  Sterimol/B4: 5.41083  Sterimol/L: 14.642 
 
 Surface and Volume Properties
  Accessible surface: 446.702  Positive charged surface: 219.991  Negative charged surface: 226.711  Volume: 213.75
  Hydrophobic surface: 263.063  Hydrophilic surface: 183.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.