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CHEMBRIDGE-ZINC00440374

 MMsINC code: MMs00615913
Type: Neutral
Formula: C12H12BrN3O3
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\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/h3-5,19H,1-2H3,(H,16,18)(H,14,15,17)

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Potential Energy
Epot(MMFF94)=85.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.15 g/mol  logS: -3.96225  SlogP: 0.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419333  Sterimol/B1: 2.49061  Sterimol/B2: 4.10506  Sterimol/B3: 4.51905
  Sterimol/B4: 5.2282  Sterimol/L: 15.024 
 
 Surface and Volume Properties
  Accessible surface: 509.504  Positive charged surface: 250.571  Negative charged surface: 258.932  Volume: 251.875
  Hydrophobic surface: 310.454  Hydrophilic surface: 199.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.