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CHEMSTAR-ZINC00048518

 MMsINC code: MMs01072521
Type: Neutral
Formula: C13H11BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2oc(cc2)C)c(O)cc1O
InChI:   InChI=1/C13H11BrN2O4/c1-7-2-3-12(20-7)13(19)16-15-6-8-4-9(14)11(18)5-10(8)17/h2-6,17-18H,1H3,(H,16,19)/b15-6+

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Potential Energy
Epot(MMFF94)=78.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.145 g/mol  logS: -3.9696  SlogP: 2.52562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00493804  Sterimol/B1: 2.28783  Sterimol/B2: 2.50729  Sterimol/B3: 3.33684
  Sterimol/B4: 5.71205  Sterimol/L: 17.1299 
 
 Surface and Volume Properties
  Accessible surface: 539.8  Positive charged surface: 279.031  Negative charged surface: 260.769  Volume: 263
  Hydrophobic surface: 374.756  Hydrophilic surface: 165.044
 
 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.