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NCID-ZINC00348027

 MMsINC code: MMs02214407
Type: Neutral
Formula: C13H14N2O4
SMILES:   O(C(=O)C1NN=C(C(OC)=O)C1c1ccccc1)C
InChI:   InChI=1/C13H14N2O4/c1-18-12(16)10-9(8-6-4-3-5-7-8)11(15-14-10)13(17)19-2/h3-7,9-10,14H,1-2H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -2.38306  SlogP: 0.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198534  Sterimol/B1: 2.71351  Sterimol/B2: 3.76028  Sterimol/B3: 4.65408
  Sterimol/B4: 7.11504  Sterimol/L: 13.2109 
 
 Surface and Volume Properties
  Accessible surface: 493.367  Positive charged surface: 344.207  Negative charged surface: 149.16  Volume: 241.125
  Hydrophobic surface: 370.701  Hydrophilic surface: 122.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.