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PUBCHEM-ZINC06351297

 MMsINC code: MMs03681322
Type: Tautomer
Formula: C18H19N3O4
SMILES:   O(CC)c1ccc(N/C(/O)=C\C(=O)N\N=C\c2cc(O)ccc2)cc1
InChI:   InChI=1/C18H19N3O4/c1-2-25-16-8-6-14(7-9-16)20-17(23)11-18(24)21-19-12-13-4-3-5-15(22)10-13/h3-12,20,22-23H,2H2,1H3,(H,21,24)/b17-11+,19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -3.61255  SlogP: 2.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450696  Sterimol/B1: 2.40064  Sterimol/B2: 2.66117  Sterimol/B3: 5.49964
  Sterimol/B4: 7.68645  Sterimol/L: 20.814 
 
 Surface and Volume Properties
  Accessible surface: 651.335  Positive charged surface: 415.388  Negative charged surface: 235.947  Volume: 325.125
  Hydrophobic surface: 439.102  Hydrophilic surface: 212.233
 
 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:


MMs03681319
PUBCHEM-ZINC06351297