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PUBCHEM-ZINC06382965

MMsINC code: MMs03698391

Type: Neutral
Formula: C17H12N2O4
SMILES:   OC=1Nc2ncccc2C(=O)C=1\C=C\C(=O)c1ccccc1O
InChI:   InChI=1/C17H12N2O4/c20-13-6-2-1-4-10(13)14(21)8-7-12-15(22)11-5-3-9-18-16(11)19-17(12)23/h1-9,20H,(H2,18,19,22,23)/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.9577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.293 g/mol  logS: -3.17678  SlogP: 2.6041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00390811  Sterimol/B1: 2.097  Sterimol/B2: 2.53974  Sterimol/B3: 2.72304
  Sterimol/B4: 7.37323  Sterimol/L: 16.5398 
 
 Surface and Volume Properties
  Accessible surface: 515.316  Positive charged surface: 309.421  Negative charged surface: 205.895  Volume: 274.75
  Hydrophobic surface: 331.14  Hydrophilic surface: 184.176
 
 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.