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MAYBRIDGE-ZINC00122815

 MMsINC code: MMs02135597
Type: Neutral
Formula: C8H10N2O4
SMILES:   o1nc(C(OC)=O)c(/C(=N\O)/C)c1C
InChI:   InChI=1/C8H10N2O4/c1-4(9-12)6-5(2)14-10-7(6)8(11)13-3/h12H,1-3H3/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.178 g/mol  logS: -1.00676  SlogP: 0.96782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117637  Sterimol/B1: 2.7034  Sterimol/B2: 3.17381  Sterimol/B3: 3.64244
  Sterimol/B4: 6.39067  Sterimol/L: 11.6274 
 
 Surface and Volume Properties
  Accessible surface: 402.625  Positive charged surface: 249.544  Negative charged surface: 153.081  Volume: 176
  Hydrophobic surface: 261.984  Hydrophilic surface: 140.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.