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CHEMBRIDGE-ZINC00043898

 MMsINC code: MMs00584574
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccccc1
InChI:   InChI=1/C17H16N2O3/c1-11-17(22-12-6-4-3-5-7-12)16(19-18-11)14-9-8-13(21-2)10-15(14)20/h3-10,20H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.00063  SlogP: 3.89162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117747  Sterimol/B1: 2.58735  Sterimol/B2: 3.9418  Sterimol/B3: 5.20492
  Sterimol/B4: 7.55353  Sterimol/L: 13.9864 
 
 Surface and Volume Properties
  Accessible surface: 529.771  Positive charged surface: 348.941  Negative charged surface: 180.829  Volume: 281.875
  Hydrophobic surface: 420.315  Hydrophilic surface: 109.456
 
 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.