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PUBCHEM-ZINC05421164

 MMsINC code: MMs03264187
Type: Neutral
Formula: C17H19N3O4
SMILES:   OC(=O)c1ccccc1N=Nc1ccc(N(CCO)CCO)cc1
InChI:   InChI=1/C17H19N3O4/c21-11-9-20(10-12-22)14-7-5-13(6-8-14)18-19-16-4-2-1-3-15(16)17(23)24/h1-8,21-22H,9-12H2,(H,23,24)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -2.76941  SlogP: 2.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448553  Sterimol/B1: 3.47662  Sterimol/B2: 3.69784  Sterimol/B3: 4.22193
  Sterimol/B4: 6.05636  Sterimol/L: 16.6372 
 
 Surface and Volume Properties
  Accessible surface: 584.333  Positive charged surface: 391.251  Negative charged surface: 193.082  Volume: 310.875
  Hydrophobic surface: 400.717  Hydrophilic surface: 183.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03264188
PUBCHEM-ZINC05421164