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PUBCHEM-ZINC03659849

 MMsINC code: MMs03035767
Type: Tautomer
Formula: C14H15N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)\C=C(/O)\NCC=C
InChI:   InChI=1/C14H15N3O4/c1-2-7-15-12(18)8-13(19)17-16-9-10-3-5-11(6-4-10)14(20)21/h2-6,8-9,15,18H,1,7H2,(H,17,19)(H,20,21)/b12-8-,16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.23868  SlogP: 1.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00501532  Sterimol/B1: 2.24175  Sterimol/B2: 3.1377  Sterimol/B3: 3.68508
  Sterimol/B4: 4.3544  Sterimol/L: 20.8234 
 
 Surface and Volume Properties
  Accessible surface: 564.644  Positive charged surface: 339  Negative charged surface: 225.644  Volume: 271.375
  Hydrophobic surface: 284.92  Hydrophilic surface: 279.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03035766
PUBCHEM-ZINC03659849