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ENAMINE-ZINC03314003

 MMsINC code: MMs01365755
Type: Neutral
Formula: C17H15N3O5
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)Nc2noc(c2)C)=O)c1C
InChI:   InChI=1/C17H15N3O5/c1-10-8-13(19-24-10)18-14(21)9-23-17(22)15-11(2)25-20-16(15)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.323 g/mol  logS: -4.38896  SlogP: 2.74194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883258  Sterimol/B1: 2.27346  Sterimol/B2: 5.39971  Sterimol/B3: 5.56342
  Sterimol/B4: 7.09122  Sterimol/L: 16.3619 
 
 Surface and Volume Properties
  Accessible surface: 598.944  Positive charged surface: 301.982  Negative charged surface: 296.962  Volume: 306.5
  Hydrophobic surface: 452.144  Hydrophilic surface: 146.8
 
 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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Ions/Tautomers related molecules: no related molecules available.