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IBS-ZINC00134019

 MMsINC code: MMs01730495
Type: Neutral
Formula: C16H14N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(O)cc1O)c1ccccc1
InChI:   InChI=1/C16H14N2O3/c1-10-16(21-12-5-3-2-4-6-12)15(18-17-10)13-8-7-11(19)9-14(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)=92.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -3.5883  SlogP: 3.58862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167461  Sterimol/B1: 2.55081  Sterimol/B2: 3.552  Sterimol/B3: 4.28172
  Sterimol/B4: 8.0548  Sterimol/L: 11.8448 
 
 Surface and Volume Properties
  Accessible surface: 498.379  Positive charged surface: 306.073  Negative charged surface: 192.306  Volume: 263.25
  Hydrophobic surface: 370.838  Hydrophilic surface: 127.541
 
 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.