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PUBCHEM-ZINC02902766

 MMsINC code: MMs02956650
Type: Tautomer
Formula: C14H17N3O5
SMILES:   O(CCNC(=O)\C=C(/O)\N\N=C/c1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C14H17N3O5/c1-22-7-6-15-12(18)8-13(19)17-16-9-10-2-4-11(5-3-10)14(20)21/h2-5,8-9,17,19H,6-7H2,1H3,(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)=91.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.306 g/mol  logS: -1.70352  SlogP: 0.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317182  Sterimol/B1: 2.43885  Sterimol/B2: 2.87295  Sterimol/B3: 4.18518
  Sterimol/B4: 5.55644  Sterimol/L: 19.71 
 
 Surface and Volume Properties
  Accessible surface: 576.439  Positive charged surface: 406.358  Negative charged surface: 170.08  Volume: 280
  Hydrophobic surface: 350.176  Hydrophilic surface: 226.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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:


MMs02956645
PUBCHEM-ZINC02902766