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PUBCHEM-ZINC02902766

 MMsINC code: MMs02956648
Type: Tautomer
Formula: C14H17N3O5
SMILES:   O(CCN/C(/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/h2-5,8-9,15,18H,6-7H2,1H3,(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)=69.1278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.306 g/mol  logS: -1.88509  SlogP: 0.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00851601  Sterimol/B1: 1.969  Sterimol/B2: 2.30406  Sterimol/B3: 3.27061
  Sterimol/B4: 8.58542  Sterimol/L: 17.2439 
 
 Surface and Volume Properties
  Accessible surface: 592.745  Positive charged surface: 416.527  Negative charged surface: 176.219  Volume: 281
  Hydrophobic surface: 362.355  Hydrophilic surface: 230.39
 
 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