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PUBCHEM-ZINC06484096

 MMsINC code: MMs03760348
Type: Neutral
Formula: C9H10N2O4
SMILES:   O=C1NC(=O)N(\C=C\C(OC)=O)C(=C1)C
InChI:   InChI=1/C9H10N2O4/c1-6-5-7(12)10-9(14)11(6)4-3-8(13)15-2/h3-5H,1-2H3,(H,10,12,14)/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.29396  SlogP: 0.1287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138888  Sterimol/B1: 1.99048  Sterimol/B2: 2.37347  Sterimol/B3: 2.4903
  Sterimol/B4: 6.47582  Sterimol/L: 13.6216 
 
 Surface and Volume Properties
  Accessible surface: 397.305  Positive charged surface: 238.253  Negative charged surface: 159.052  Volume: 182.125
  Hydrophobic surface: 235.797  Hydrophilic surface: 161.508
 
 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.