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IFLAB-ZINC04106445

 MMsINC code: MMs02016414
Type: Tautomer
Formula: C12H9BrN6
SMILES:   Brc1cc(ccc1)\C=N\Nc1ncnc2[nH]cnc12
InChI:   InChI=1/C12H9BrN6/c13-9-3-1-2-8(4-9)5-18-19-12-10-11(15-6-14-10)16-7-17-12/h1-7H,(H2,14,15,16,17,19)/b18-5+

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Potential Energy
Epot(MMFF94)=63.3021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.15 g/mol  logS: -4.49562  SlogP: 2.5614  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.36638e-07  Sterimol/B1: 2.16426  Sterimol/B2: 2.16774  Sterimol/B3: 3.04398
  Sterimol/B4: 6.27775  Sterimol/L: 15.5913 
 
 Surface and Volume Properties
  Accessible surface: 503.229  Positive charged surface: 297.85  Negative charged surface: 205.379  Volume: 249.25
  Hydrophobic surface: 341.956  Hydrophilic surface: 161.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02016413
IFLAB-ZINC04106445