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IBS-ZINC00280849

 MMsINC code: MMs01734325
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C)c1cc(-c2c(n[nH]c2C)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C17H16N2O2/c1-11-16(14-10-13(21-2)8-9-15(14)20)17(19-18-11)12-6-4-3-5-7-12/h3-10,20H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.6443  SlogP: 3.76632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222771  Sterimol/B1: 2.32285  Sterimol/B2: 3.40481  Sterimol/B3: 4.57783
  Sterimol/B4: 9.37999  Sterimol/L: 12.5989 
 
 Surface and Volume Properties
  Accessible surface: 509.564  Positive charged surface: 329.423  Negative charged surface: 180.141  Volume: 274.75
  Hydrophobic surface: 401.052  Hydrophilic surface: 108.512
 
 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.