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NANOSIN-ZINC00249462

 MMsINC code: MMs02191544
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-10-2-4-11(5-3-10)15(20)18-17-9-12-8-13(16)6-7-14(12)19/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)=86.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.74051  SlogP: 3.22702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330007  Sterimol/B1: 2.17349  Sterimol/B2: 2.50818  Sterimol/B3: 4.06423
  Sterimol/B4: 4.54314  Sterimol/L: 18.0431 
 
 Surface and Volume Properties
  Accessible surface: 545.936  Positive charged surface: 267.421  Negative charged surface: 278.516  Volume: 277
  Hydrophobic surface: 440.831  Hydrophilic surface: 105.105
 
 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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Ions/Tautomers related molecules


MMs02191545
NANOSIN-ZINC00249462