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PUBCHEM-ZINC00510724

 MMsINC code: MMs02695832
Type: Tautomer
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1C)C(=O)N\N=C/c1ccc(O)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-10-2-5-12(8-14(10)16)15(20)18-17-9-11-3-6-13(19)7-4-11/h2-9,19H,1H3,(H,18,20)/b17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.42706  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029089  Sterimol/B1: 2.96771  Sterimol/B2: 3.02904  Sterimol/B3: 3.34178
  Sterimol/B4: 6.64414  Sterimol/L: 14.6013 
 
 Surface and Volume Properties
  Accessible surface: 505.923  Positive charged surface: 246.953  Negative charged surface: 258.97  Volume: 274.125
  Hydrophobic surface: 372.594  Hydrophilic surface: 133.329
 
 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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Parent related molecule:


MMs02695831
PUBCHEM-ZINC00510724