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PUBCHEM-ZINC05161676

 MMsINC code: MMs03217128
Type: Neutral
Formula: C14H10N2O4
SMILES:   Oc1c2c(ccc1N)C(=O)c1c(C2=O)c(O)ccc1N
InChI:   InChI=1/C14H10N2O4/c15-6-3-4-8(17)11-10(6)12(18)5-1-2-7(16)13(19)9(5)14(11)20/h1-4,17,19H,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.244 g/mol  logS: -2.60286  SlogP: 1.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00896804  Sterimol/B1: 2.23874  Sterimol/B2: 2.49765  Sterimol/B3: 2.54293
  Sterimol/B4: 6.8065  Sterimol/L: 13.3088 
 
 Surface and Volume Properties
  Accessible surface: 436.885  Positive charged surface: 286.243  Negative charged surface: 150.642  Volume: 227.625
  Hydrophobic surface: 197.954  Hydrophilic surface: 238.931
 
 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.