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PUBCHEM-ZINC05017776

MMsINC code: MMs03189795

Type: Ionized
Formula: C12H6N2O4-2
SMILES:   O=C([O-])c1ccc(nc1)-c1ncc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H8N2O4/c15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.19 g/mol  logS: -1.69228  SlogP: -1.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.05377e-08  Sterimol/B1: 2.09786  Sterimol/B2: 2.09867  Sterimol/B3: 2.47561
  Sterimol/B4: 4.84082  Sterimol/L: 14.9597 
 
 Surface and Volume Properties
  Accessible surface: 420.157  Positive charged surface: 196.429  Negative charged surface: 223.728  Volume: 208.875
  Hydrophobic surface: 211.536  Hydrophilic surface: 208.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs03189794
PUBCHEM-ZINC05017776