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MAYBRIDGE-ZINC00129767

 MMsINC code: MMs02136994
Type: Neutral
Formula: C15H17N3O3
SMILES:   o1nc(C)c(NC(=O)N2CCOCC2)c1-c1ccccc1
InChI:   InChI=1/C15H17N3O3/c1-11-13(16-15(19)18-7-9-20-10-8-18)14(21-17-11)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -2.9686  SlogP: 2.51412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580364  Sterimol/B1: 2.33957  Sterimol/B2: 3.13582  Sterimol/B3: 3.79491
  Sterimol/B4: 8.12915  Sterimol/L: 14.7868 
 
 Surface and Volume Properties
  Accessible surface: 503.221  Positive charged surface: 337.463  Negative charged surface: 165.758  Volume: 270.25
  Hydrophobic surface: 442.296  Hydrophilic surface: 60.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.