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PUBCHEM-ZINC05979648

 MMsINC code: MMs03475040
Type: Neutral
Formula: C15H21N3O5
SMILES:   o1nc(cc1C)C(=O)N1N(CCC1)C(=O)CCCC(OCC)=O
InChI:   InChI=1/C15H21N3O5/c1-3-22-14(20)7-4-6-13(19)17-8-5-9-18(17)15(21)12-10-11(2)23-16-12/h10H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.349 g/mol  logS: -1.76778  SlogP: 1.30592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268354  Sterimol/B1: 2.94279  Sterimol/B2: 3.01939  Sterimol/B3: 5.04815
  Sterimol/B4: 7.22308  Sterimol/L: 16.7062 
 
 Surface and Volume Properties
  Accessible surface: 604.255  Positive charged surface: 417.242  Negative charged surface: 187.014  Volume: 297.75
  Hydrophobic surface: 468.38  Hydrophilic surface: 135.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.