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PUBCHEM-ZINC05625233

 MMsINC code: MMs03327875
Type: Neutral
Formula: C15H15N3O5
SMILES:   OC=1NC(=O)NC(=O)C=1/C(=N/c1cc(ccc1)C(OC)=O)/CC
InChI:   InChI=1/C15H15N3O5/c1-3-10(11-12(19)17-15(22)18-13(11)20)16-9-6-4-5-8(7-9)14(21)23-2/h4-7H,3H2,1-2H3,(H3,17,18,19,20,22)/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -3.22677  SlogP: 1.5647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174634  Sterimol/B1: 2.14593  Sterimol/B2: 3.7366  Sterimol/B3: 4.30173
  Sterimol/B4: 8.36695  Sterimol/L: 14.0903 
 
 Surface and Volume Properties
  Accessible surface: 529.907  Positive charged surface: 351.095  Negative charged surface: 178.813  Volume: 281.125
  Hydrophobic surface: 296.763  Hydrophilic surface: 233.144
 
 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.