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CHEMBRIDGE-ZINC00442829

 MMsINC code: MMs00616582
Type: Neutral
Formula: C16H14N2O2
SMILES:   O(C)c1cc(O)c(cc1)-c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C16H14N2O2/c1-20-12-7-8-13(16(19)9-12)15-10-14(17-18-15)11-5-3-2-4-6-11/h2-10,19H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.29971  SlogP: 3.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163769  Sterimol/B1: 2.54815  Sterimol/B2: 2.88382  Sterimol/B3: 2.89002
  Sterimol/B4: 6.18682  Sterimol/L: 17.0936 
 
 Surface and Volume Properties
  Accessible surface: 502.325  Positive charged surface: 308.563  Negative charged surface: 193.762  Volume: 258.625
  Hydrophobic surface: 400.138  Hydrophilic surface: 102.187
 
 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.