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PUBCHEM-ZINC06891773

 MMsINC code: MMs03892642
Type: Neutral
Formula: C13H18N4O5
SMILES:   o1nc(cc1C)C(=O)N1N(CCC1)C(=O)NCC(OCC)=O
InChI:   InChI=1/C13H18N4O5/c1-3-21-11(18)8-14-13(20)17-6-4-5-16(17)12(19)10-7-9(2)22-15-10/h7H,3-6,8H2,1-2H3,(H,14,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.31 g/mol  logS: -1.64339  SlogP: 0.31862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141776  Sterimol/B1: 2.68796  Sterimol/B2: 2.97016  Sterimol/B3: 3.02355
  Sterimol/B4: 6.88552  Sterimol/L: 19.6673 
 
 Surface and Volume Properties
  Accessible surface: 573.243  Positive charged surface: 395.653  Negative charged surface: 177.591  Volume: 276.875
  Hydrophobic surface: 418.825  Hydrophilic surface: 154.418
 
 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.