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PUBCHEM-ZINC05640373

 MMsINC code: MMs03332151
Type: Neutral
Formula: C16H14N2O3
SMILES:   Oc1c(ccc(O)c1O)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C16H14N2O3/c1-9-13(10-5-3-2-4-6-10)14(18-17-9)11-7-8-12(19)16(21)15(11)20/h2-8,19-21H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.299 g/mol  logS: -3.87002  SlogP: 3.16892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139376  Sterimol/B1: 3.16388  Sterimol/B2: 3.37827  Sterimol/B3: 4.00437
  Sterimol/B4: 7.55256  Sterimol/L: 12.2959 
 
 Surface and Volume Properties
  Accessible surface: 500.05  Positive charged surface: 314.924  Negative charged surface: 185.126  Volume: 266.125
  Hydrophobic surface: 303.307  Hydrophilic surface: 196.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.