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SIAL-ZINC04530081

 MMsINC code: MMs03917385
Type: Neutral
Formula: C14H11BrN2O4
SMILES:   Brc1cc(C(=O)N\N=C/c2ccc(O)cc2O)c(O)cc1
InChI:   InChI=1/C14H11BrN2O4/c15-9-2-4-12(19)11(5-9)14(21)17-16-7-8-1-3-10(18)6-13(8)20/h1-7,18-20H,(H,17,21)/b16-7-

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Potential Energy
Epot(MMFF94)=119.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.156 g/mol  logS: -3.54269  SlogP: 2.3298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208187  Sterimol/B1: 2.09719  Sterimol/B2: 3.4547  Sterimol/B3: 4.41524
  Sterimol/B4: 6.02109  Sterimol/L: 13.9287 
 
 Surface and Volume Properties
  Accessible surface: 503.863  Positive charged surface: 252.32  Negative charged surface: 251.543  Volume: 271.375
  Hydrophobic surface: 286.686  Hydrophilic surface: 217.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.