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ASINEX-ZINC00348705

 MMsINC code: MMs00122178
Type: Neutral
Formula: C17H16N2O3
SMILES:   O(C)c1cc(O)c(cc1)-c1[nH]nc(c1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H16N2O3/c1-21-12-5-3-11(4-6-12)15-10-16(19-18-15)14-8-7-13(22-2)9-17(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)=88.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -4.35009  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154374  Sterimol/B1: 2.44285  Sterimol/B2: 2.5728  Sterimol/B3: 3.03168
  Sterimol/B4: 6.45048  Sterimol/L: 18.581 
 
 Surface and Volume Properties
  Accessible surface: 549.466  Positive charged surface: 367.21  Negative charged surface: 182.255  Volume: 282
  Hydrophobic surface: 435.181  Hydrophilic surface: 114.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.