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CHEMBRIDGE-ZINC03832704

 MMsINC code: MMs00754732
Type: Neutral
Formula: C14H10N2O3
SMILES:   O1CCn2c3c(nc2C1)C(=O)c1c(cccc1)C3=O
InChI:   InChI=1/C14H10N2O3/c17-13-8-3-1-2-4-9(8)14(18)12-11(13)15-10-7-19-6-5-16(10)12/h1-4H,5-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.245 g/mol  logS: -2.78593  SlogP: 1.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166066  Sterimol/B1: 2.69437  Sterimol/B2: 2.73109  Sterimol/B3: 4.33637
  Sterimol/B4: 4.42156  Sterimol/L: 13.446 
 
 Surface and Volume Properties
  Accessible surface: 436.154  Positive charged surface: 273.957  Negative charged surface: 162.197  Volume: 223.875
  Hydrophobic surface: 309.758  Hydrophilic surface: 126.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.