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PUBCHEM-ZINC06482655

 MMsINC code: MMs03759024
Type: Neutral
Formula: C19H14N2O5
SMILES:   Oc1c(cc2c(cccc2)c1N=Nc1ccccc1C(O)=O)C(OC)=O
InChI:   InChI=1/C19H14N2O5/c1-26-19(25)14-10-11-6-2-3-7-12(11)16(17(14)22)21-20-15-9-5-4-8-13(15)18(23)24/h2-10,22H,1H3,(H,23,24)/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.33 g/mol  logS: -5.14474  SlogP: 4.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00437236  Sterimol/B1: 1.99798  Sterimol/B2: 2.37241  Sterimol/B3: 2.37795
  Sterimol/B4: 10.4168  Sterimol/L: 15.6376 
 
 Surface and Volume Properties
  Accessible surface: 578.393  Positive charged surface: 355.64  Negative charged surface: 211.1  Volume: 312.25
  Hydrophobic surface: 450.937  Hydrophilic surface: 127.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03759025
PUBCHEM-ZINC06482655