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NANOSIN-ZINC00668239

 MMsINC code: MMs02192951
Type: Neutral
Formula: C16H15BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2O)c(OC)cc1OC
InChI:   InChI=1/C16H15BrN2O4/c1-22-14-8-15(23-2)12(17)7-10(14)9-18-19-16(21)11-5-3-4-6-13(11)20/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)=123.251 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: 0.00506175  Sterimol/B1: 2.23582  Sterimol/B2: 2.37637  Sterimol/B3: 2.4075
  Sterimol/B4: 8.15965  Sterimol/L: 18.3525 
 
 Surface and Volume Properties
  Accessible surface: 591.301  Positive charged surface: 364.911  Negative charged surface: 226.389  Volume: 310
  Hydrophobic surface: 482.09  Hydrophilic surface: 109.211
 
 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.