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MAYBRIDGE-ZINC00136372

 MMsINC code: MMs02138372
Type: Neutral
Formula: C10H14N2O4
SMILES:   O=C1NC(=O)N(C=C1)CC(OC(C)(C)C)=O
InChI:   InChI=1/C10H14N2O4/c1-10(2,3)16-8(14)6-12-5-4-7(13)11-9(12)15/h4-5H,6H2,1-3H3,(H,11,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -1.69686  SlogP: 0.3936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114768  Sterimol/B1: 2.225  Sterimol/B2: 2.73185  Sterimol/B3: 4.50806
  Sterimol/B4: 4.8639  Sterimol/L: 13.5102 
 
 Surface and Volume Properties
  Accessible surface: 432.78  Positive charged surface: 265.622  Negative charged surface: 167.158  Volume: 205
  Hydrophobic surface: 233.913  Hydrophilic surface: 198.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.