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CHEMBLOCK-ZINC00082360

MMsINC code: MMs00494906

Type: Tautomer
Formula: C14H16N2O4
SMILES:   O=C1/C(=C(/O)\C)/C(N(CC(O)C)C1=O)c1cccnc1
InChI:   InChI=1/C14H16N2O4/c1-8(17)7-16-12(10-4-3-5-15-6-10)11(9(2)18)13(19)14(16)20/h3-6,8,12,17-18H,7H2,1-2H3/b11-9-/t8-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -0.96859  SlogP: 0.8423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164958  Sterimol/B1: 3.24561  Sterimol/B2: 3.86922  Sterimol/B3: 4.87722
  Sterimol/B4: 5.90302  Sterimol/L: 12.4162 
 
 Surface and Volume Properties
  Accessible surface: 463.328  Positive charged surface: 304.674  Negative charged surface: 158.654  Volume: 254
  Hydrophobic surface: 289.021  Hydrophilic surface: 174.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs00494903
CHEMBLOCK-ZINC00082360