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PUBCHEM-ZINC06206811

 MMsINC code: MMs03614551
Type: Neutral
Formula: C14H13N3O5
SMILES:   OC=1NC(=O)NC(=O)C=1\C=N\c1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C14H13N3O5/c1-2-22-13(20)8-4-3-5-9(6-8)15-7-10-11(18)16-14(21)17-12(10)19/h3-7H,2H2,1H3,(H3,16,17,18,19,21)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.274 g/mol  logS: -3.04605  SlogP: 1.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253802  Sterimol/B1: 2.65858  Sterimol/B2: 3.29873  Sterimol/B3: 3.72005
  Sterimol/B4: 5.08803  Sterimol/L: 18.4943 
 
 Surface and Volume Properties
  Accessible surface: 539.709  Positive charged surface: 344.15  Negative charged surface: 195.559  Volume: 263
  Hydrophobic surface: 273.628  Hydrophilic surface: 266.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.