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NANOSIN-ZINC00668210

 MMsINC code: MMs02192950
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2C)c(OC)cc1OC
InChI:   InChI=1/C17H17BrN2O3/c1-11-6-4-5-7-13(11)17(21)20-19-10-12-8-14(18)16(23-3)9-15(12)22-2/h4-10H,1-3H3,(H,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.20322  SlogP: 3.53862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00635066  Sterimol/B1: 2.20481  Sterimol/B2: 2.27413  Sterimol/B3: 2.58898
  Sterimol/B4: 7.96244  Sterimol/L: 18.2913 
 
 Surface and Volume Properties
  Accessible surface: 595.156  Positive charged surface: 372.842  Negative charged surface: 222.315  Volume: 320.75
  Hydrophobic surface: 536.518  Hydrophilic surface: 58.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.