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PUBCHEM-ZINC05817790

 MMsINC code: MMs03397057
Type: Neutral
Formula: C14H12N2O3
SMILES:   O1C=C(C(O)=C2C=C(CC)C(=O)C=C12)c1[nH]cnc1
InChI:   InChI=1/C14H12N2O3/c1-2-8-3-9-13(4-12(8)17)19-6-10(14(9)18)11-5-15-7-16-11/h3-7,18H,2H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.261 g/mol  logS: -3.16669  SlogP: 2.3959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05512  Sterimol/B1: 2.22458  Sterimol/B2: 2.36906  Sterimol/B3: 4.45236
  Sterimol/B4: 5.89115  Sterimol/L: 14.715 
 
 Surface and Volume Properties
  Accessible surface: 462.437  Positive charged surface: 297.607  Negative charged surface: 159.495  Volume: 235.375
  Hydrophobic surface: 328.958  Hydrophilic surface: 133.479
 
 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.