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PUBCHEM-ZINC05957134

 MMsINC code: MMs03460080
Type: Neutral
Formula: C7H10BrN7O
SMILES:   Brc1nc(C(=O)N(C(N)=N)C)c(nc1N)N
InChI:   InChI=1/C7H10BrN7O/c1-15(7(11)12)6(16)2-4(9)14-5(10)3(8)13-2/h1H3,(H3,11,12)(H4,9,10,14)

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Potential Energy
Epot(MMFF94)=60.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.109 g/mol  logS: -1.06287  SlogP: -0.63103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963654  Sterimol/B1: 2.3665  Sterimol/B2: 3.12133  Sterimol/B3: 4.56102
  Sterimol/B4: 5.70674  Sterimol/L: 12.3536 
 
 Surface and Volume Properties
  Accessible surface: 433.474  Positive charged surface: 247.055  Negative charged surface: 186.419  Volume: 208.75
  Hydrophobic surface: 143.019  Hydrophilic surface: 290.455
 
 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.