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PUBCHEM-ZINC05287710

 MMsINC code: MMs03233799
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(/C)\c1cc(O)ccc1O
InChI:   InChI=1/C15H13BrN2O3/c1-9(13-8-12(19)5-6-14(13)20)17-18-15(21)10-3-2-4-11(16)7-10/h2-8,19-20H,1H3,(H,18,21)/b17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.2108  SlogP: 3.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106354  Sterimol/B1: 2.32928  Sterimol/B2: 3.25655  Sterimol/B3: 4.52627
  Sterimol/B4: 8.03804  Sterimol/L: 12.9551 
 
 Surface and Volume Properties
  Accessible surface: 532.477  Positive charged surface: 257.326  Negative charged surface: 275.152  Volume: 282.5
  Hydrophobic surface: 388.785  Hydrophilic surface: 143.692
 
 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.