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CHEMBLOCK-ZINC04553227

 MMsINC code: MMs00556483
Type: Neutral
Formula: C12H12BrN3O3
SMILES:   Brc1cc2c([nH]c(O)c2N=NC(=O)C(O)(C)C)cc1
InChI:   InChI=1/C12H12BrN3O3/c1-12(2,19)11(18)16-15-9-7-5-6(13)3-4-8(7)14-10(9)17/h3-5,14,17,19H,1-2H3/b16-15+

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Potential Energy
Epot(MMFF94)=77.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.15 g/mol  logS: -3.62261  SlogP: 3.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438065  Sterimol/B1: 2.54999  Sterimol/B2: 4.08522  Sterimol/B3: 4.50392
  Sterimol/B4: 5.25743  Sterimol/L: 14.9289 
 
 Surface and Volume Properties
  Accessible surface: 513.569  Positive charged surface: 241.809  Negative charged surface: 265.235  Volume: 254.25
  Hydrophobic surface: 342.652  Hydrophilic surface: 170.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.