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CHEMDIV-ZINC07001330

 MMsINC code: MMs01069576
Type: Neutral
Formula: C17H19N3O4
SMILES:   o1c2nc(nc(N(Cc3occc3)C)c2c(C(OCC)=O)c1C)C
InChI:   InChI=1/C17H19N3O4/c1-5-22-17(21)13-10(2)24-16-14(13)15(18-11(3)19-16)20(4)9-12-7-6-8-23-12/h6-8H,5,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -5.27033  SlogP: 3.51214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185759  Sterimol/B1: 2.21518  Sterimol/B2: 3.84797  Sterimol/B3: 5.64168
  Sterimol/B4: 8.21816  Sterimol/L: 13.2829 
 
 Surface and Volume Properties
  Accessible surface: 571.421  Positive charged surface: 368.174  Negative charged surface: 199.485  Volume: 313
  Hydrophobic surface: 460.165  Hydrophilic surface: 111.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.