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CHEMDIV-ZINC07001314

 MMsINC code: MMs01069572
Type: Neutral
Formula: C17H19N3O4
SMILES:   o1c(ccc1C)CNc1nc(nc2oc(C)c(c12)C(OCC)=O)C
InChI:   InChI=1/C17H19N3O4/c1-5-22-17(21)13-10(3)24-16-14(13)15(19-11(4)20-16)18-8-12-7-6-9(2)23-12/h6-7H,5,8H2,1-4H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -5.45277  SlogP: 3.79626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945882  Sterimol/B1: 2.14804  Sterimol/B2: 2.19792  Sterimol/B3: 5.24456
  Sterimol/B4: 9.59411  Sterimol/L: 13.881 
 
 Surface and Volume Properties
  Accessible surface: 595.523  Positive charged surface: 374.949  Negative charged surface: 215.072  Volume: 313
  Hydrophobic surface: 462.07  Hydrophilic surface: 133.453
 
 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.