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ENAMINE-ZINC00498078

 MMsINC code: MMs01231711
Type: Neutral
Formula: C14H11BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(O)cc2)c(O)cc1
InChI:   InChI=1/C14H11BrN2O3/c15-11-3-6-13(19)10(7-11)8-16-17-14(20)9-1-4-12(18)5-2-9/h1-8,18-19H,(H,17,20)/b16-8+

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Potential Energy
Epot(MMFF94)=86.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.157 g/mol  logS: -3.90464  SlogP: 2.6242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227104  Sterimol/B1: 2.21425  Sterimol/B2: 2.22297  Sterimol/B3: 2.52653
  Sterimol/B4: 5.89544  Sterimol/L: 17.6604 
 
 Surface and Volume Properties
  Accessible surface: 526.138  Positive charged surface: 255.323  Negative charged surface: 270.814  Volume: 264.875
  Hydrophobic surface: 372.953  Hydrophilic surface: 153.185
 
 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.