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CHEMBRIDGE-ZINC00239589

 MMsINC code: MMs00597529
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(c1c([nH]nc1C)-c1c(cc(O)cc1O)C)c1ccccc1
InChI:   InChI=1/C17H16N2O3/c1-10-8-12(20)9-14(21)15(10)16-17(11(2)18-19-16)22-13-6-4-3-5-7-13/h3-9,20-21H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.06222  SlogP: 3.89704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250095  Sterimol/B1: 2.77192  Sterimol/B2: 3.70667  Sterimol/B3: 5.77625
  Sterimol/B4: 6.78358  Sterimol/L: 12.2451 
 
 Surface and Volume Properties
  Accessible surface: 528.037  Positive charged surface: 321.236  Negative charged surface: 206.8  Volume: 282.25
  Hydrophobic surface: 395.325  Hydrophilic surface: 132.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.