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PUBCHEM-ZINC06190554

 MMsINC code: MMs03590782
Type: Tautomer
Formula: C14H17N3O4
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)CC(=O)NC(C)C
InChI:   InChI=1/C14H17N3O4/c1-9(2)16-12(18)7-13(19)17-15-8-10-5-3-4-6-11(10)14(20)21/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.307 g/mol  logS: -2.44856  SlogP: 0.7496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183975  Sterimol/B1: 2.50517  Sterimol/B2: 4.12568  Sterimol/B3: 4.37713
  Sterimol/B4: 5.27221  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 561.764  Positive charged surface: 361.999  Negative charged surface: 199.765  Volume: 271.5
  Hydrophobic surface: 314.369  Hydrophilic surface: 247.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs03590778
PUBCHEM-ZINC06190554