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IBS-ZINC00451413

 MMsINC code: MMs01736266
Type: Tautomer
Formula: C11H14N2O4
SMILES:   O1N=C(C)C(C(CC)c2c(noc2O)C)C1=O
InChI:   InChI=1/C11H14N2O4/c1-4-7(8-5(2)12-16-10(8)14)9-6(3)13-17-11(9)15/h7-8,15H,4H2,1-3H3/t7-,8+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.5385  SlogP: 1.73112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.518876  Sterimol/B1: 3.41831  Sterimol/B2: 4.77074  Sterimol/B3: 4.77871
  Sterimol/B4: 5.31295  Sterimol/L: 10.2556 
 
 Surface and Volume Properties
  Accessible surface: 401.695  Positive charged surface: 214.707  Negative charged surface: 186.988  Volume: 213.375
  Hydrophobic surface: 235.028  Hydrophilic surface: 166.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01736263
IBS-ZINC00451413