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PUBCHEM-ZINC04721569

 MMsINC code: MMs03163070
Type: Neutral
Formula: C18H15N3O4
SMILES:   o1nc(-c2ccccc2)c(C(=O)N\N=C\c2cc(O)c(O)cc2)c1C
InChI:   InChI=1/C18H15N3O4/c1-11-16(17(21-25-11)13-5-3-2-4-6-13)18(24)20-19-10-12-7-8-14(22)15(23)9-12/h2-10,22-23H,1H3,(H,20,24)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.335 g/mol  logS: -4.16917  SlogP: 2.82512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655295  Sterimol/B1: 2.22151  Sterimol/B2: 3.79213  Sterimol/B3: 4.01893
  Sterimol/B4: 10.3284  Sterimol/L: 16.1687 
 
 Surface and Volume Properties
  Accessible surface: 603.554  Positive charged surface: 321.359  Negative charged surface: 282.196  Volume: 309.875
  Hydrophobic surface: 414.344  Hydrophilic surface: 189.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.