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CHEMSTAR-ZINC04144063

 MMsINC code: MMs01108559
Type: Neutral
Formula: C13H11BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2oc(cc2)C)c(O)cc1
InChI:   InChI=1/C13H11BrN2O3/c1-8-2-5-12(19-8)13(18)16-15-7-9-6-10(14)3-4-11(9)17/h2-7,17H,1H3,(H,16,18)/b15-7+

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Potential Energy
Epot(MMFF94)=70.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.146 g/mol  logS: -4.33155  SlogP: 2.82002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00402816  Sterimol/B1: 2.15352  Sterimol/B2: 2.50301  Sterimol/B3: 3.25114
  Sterimol/B4: 5.72436  Sterimol/L: 16.9758 
 
 Surface and Volume Properties
  Accessible surface: 528.208  Positive charged surface: 262.968  Negative charged surface: 265.24  Volume: 256.875
  Hydrophobic surface: 406.095  Hydrophilic surface: 122.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.