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NCID-ZINC05822923

 MMsINC code: MMs02502803
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)=43.8997 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: 0.196589  Sterimol/B1: 2.13329  Sterimol/B2: 2.54907  Sterimol/B3: 4.56243
  Sterimol/B4: 6.46758  Sterimol/L: 11.0895 
 
 Surface and Volume Properties
  Accessible surface: 389.793  Positive charged surface: 247.195  Negative charged surface: 142.598  Volume: 183.125
  Hydrophobic surface: 256.585  Hydrophilic surface: 133.208
 
 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.