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ENAMINE-ZINC00956781

 MMsINC code: MMs01236838
Type: Tautomer
Formula: C21H17N3O4
SMILES:   o1c-2c(\C(=C\Nc3ncccn3)\C(=O)c3c-2cccc3)c(C(OCC)=O)c1C
InChI:   InChI=1/C21H17N3O4/c1-3-27-20(26)16-12(2)28-19-14-8-5-4-7-13(14)18(25)15(17(16)19)11-24-21-22-9-6-10-23-21/h4-11H,3H2,1-2H3,(H,22,23,24)/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.384 g/mol  logS: -6.20591  SlogP: 3.87102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103968  Sterimol/B1: 2.26871  Sterimol/B2: 5.02706  Sterimol/B3: 6.24383
  Sterimol/B4: 6.62131  Sterimol/L: 15.9712 
 
 Surface and Volume Properties
  Accessible surface: 595.126  Positive charged surface: 375.169  Negative charged surface: 219.957  Volume: 345.125
  Hydrophobic surface: 487.262  Hydrophilic surface: 107.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01236837
ENAMINE-ZINC00956781