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NCID-ZINC00348069

 MMsINC code: MMs02214408
Type: Neutral
Formula: C14H16N2O4
SMILES:   O(C(=O)C1NN=C(C(OC)=O)C1c1ccccc1)CC
InChI:   InChI=1/C14H16N2O4/c1-3-20-14(18)12-10(9-7-5-4-6-8-9)11(15-16-12)13(17)19-2/h4-8,10,12,16H,3H2,1-2H3/t10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.71027  SlogP: 0.8341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156922  Sterimol/B1: 2.70095  Sterimol/B2: 4.324  Sterimol/B3: 4.76815
  Sterimol/B4: 6.34425  Sterimol/L: 14.5953 
 
 Surface and Volume Properties
  Accessible surface: 518.942  Positive charged surface: 352.63  Negative charged surface: 166.311  Volume: 259.125
  Hydrophobic surface: 375.514  Hydrophilic surface: 143.428
 
 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.