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PUBCHEM-ZINC06974150

 MMsINC code: MMs03908252
Type: Neutral
Formula: C14H13N3O5
SMILES:   OC=1N(C)C(=O)NC(=O)C=1\C=N\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H13N3O5/c1-17-12(19)10(11(18)16-14(17)21)7-15-9-5-3-8(4-6-9)13(20)22-2/h3-7,19H,1-2H3,(H,16,18,21)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.274 g/mol  logS: -2.61285  SlogP: 1.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187046  Sterimol/B1: 2.17811  Sterimol/B2: 2.36727  Sterimol/B3: 3.12216
  Sterimol/B4: 5.83676  Sterimol/L: 17.3786 
 
 Surface and Volume Properties
  Accessible surface: 529.641  Positive charged surface: 364.408  Negative charged surface: 165.233  Volume: 264
  Hydrophobic surface: 328.775  Hydrophilic surface: 200.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.