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PUBCHEM-ZINC02576228

 MMsINC code: MMs02903599
Type: Neutral
Formula: C16H15BrN2O4
SMILES:   Brc1cc(C(=O)N\N=C\c2cc(OC)c(O)cc2)c(OC)cc1
InChI:   InChI=1/C16H15BrN2O4/c1-22-14-6-4-11(17)8-12(14)16(21)19-18-9-10-3-5-13(20)15(7-10)23-2/h3-9,20H,1-2H3,(H,19,21)/b18-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.21 g/mol  logS: -4.36735  SlogP: 2.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457406  Sterimol/B1: 2.38083  Sterimol/B2: 2.38503  Sterimol/B3: 2.56015
  Sterimol/B4: 8.87343  Sterimol/L: 16.8912 
 
 Surface and Volume Properties
  Accessible surface: 605.373  Positive charged surface: 364.416  Negative charged surface: 240.957  Volume: 308.5
  Hydrophobic surface: 475.214  Hydrophilic surface: 130.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.