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ENAMINE-ZINC04485216

 MMsINC code: MMs01541435
Type: Neutral
Formula: C17H11N3O4
SMILES:   O=C1N(COC(=O)c2nc3n(c2)C=CC=C3)C(=O)c2c1cccc2
InChI:   InChI=1/C17H11N3O4/c21-15-11-5-1-2-6-12(11)16(22)20(15)10-24-17(23)13-9-19-8-4-3-7-14(19)18-13/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.292 g/mol  logS: -3.20006  SlogP: 1.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897993  Sterimol/B1: 2.6187  Sterimol/B2: 3.36172  Sterimol/B3: 5.05102
  Sterimol/B4: 6.04776  Sterimol/L: 16.4009 
 
 Surface and Volume Properties
  Accessible surface: 545.332  Positive charged surface: 291.212  Negative charged surface: 254.12  Volume: 280.625
  Hydrophobic surface: 398.61  Hydrophilic surface: 146.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.