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PUBCHEM-ZINC03659849

 MMsINC code: MMs03035775
Type: Tautomer
Formula: C14H15N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N/N/C(/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/h2-6,8-9,17,19H,1,7H2,(H,15,18)(H,20,21)/b13-8+,16-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.291 g/mol  logS: -2.05711  SlogP: 1.0099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635269  Sterimol/B1: 2.19332  Sterimol/B2: 3.55364  Sterimol/B3: 3.71286
  Sterimol/B4: 7.62219  Sterimol/L: 17.4008 
 
 Surface and Volume Properties
  Accessible surface: 538.879  Positive charged surface: 329.919  Negative charged surface: 208.96  Volume: 266
  Hydrophobic surface: 270.434  Hydrophilic surface: 268.445
 
 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