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PUBCHEM-ZINC06083934

 MMsINC code: MMs03533683
Type: Neutral
Formula: C11H8BrN5O4
SMILES:   Brc1cc(C(O)=O)c(N=NC=2C(=O)NC(=O)NC=2N)cc1
InChI:   InChI=1/C11H8BrN5O4/c12-4-1-2-6(5(3-4)10(19)20)16-17-7-8(13)14-11(21)15-9(7)18/h1-3H,(H,19,20)(H4,13,14,15,18,21)/b17-16+

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Potential Energy
Epot(MMFF94)=32.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.12 g/mol  logS: -3.44779  SlogP: 1.1982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00179672  Sterimol/B1: 2.14895  Sterimol/B2: 2.3248  Sterimol/B3: 2.54867
  Sterimol/B4: 7.29442  Sterimol/L: 15.5273 
 
 Surface and Volume Properties
  Accessible surface: 490.075  Positive charged surface: 250.719  Negative charged surface: 239.357  Volume: 251.875
  Hydrophobic surface: 208.151  Hydrophilic surface: 281.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03533684
PUBCHEM-ZINC06083934