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IBS-ZINC00546214

 MMsINC code: MMs01752552
Type: Neutral
Formula: C16H14N2O3
SMILES:   O(C)c1ccc(cc1)-c1c[nH]nc1-c1ccc(O)cc1O
InChI:   InChI=1/C16H14N2O3/c1-21-12-5-2-10(3-6-12)14-9-17-18-16(14)13-7-4-11(19)8-15(13)20/h2-9,19-20H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -3.96896  SlogP: 3.1635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127571  Sterimol/B1: 2.6206  Sterimol/B2: 4.32023  Sterimol/B3: 4.40979
  Sterimol/B4: 7.28858  Sterimol/L: 12.9902 
 
 Surface and Volume Properties
  Accessible surface: 500.122  Positive charged surface: 332.284  Negative charged surface: 167.838  Volume: 266
  Hydrophobic surface: 314.82  Hydrophilic surface: 185.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.