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PUBCHEM-ZINC01541798

 MMsINC code: MMs02814041
Type: Ionized
Formula: C5H9N3O5P-
SMILES:   P(O)(O)(=O)N1CCN(CC(=O)[O-])C1=N
InChI:   InChI=1/C5H10N3O5P/c6-5-7(3-4(9)10)1-2-8(5)14(11,12)13/h6H,1-3H2,(H,9,10)(H2,11,12,13)/p-1/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-108.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.117 g/mol  logS: 0.55936  SlogP: -3.68883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945673  Sterimol/B1: 2.09084  Sterimol/B2: 3.01642  Sterimol/B3: 3.13744
  Sterimol/B4: 5.79476  Sterimol/L: 11.3998 
 
 Surface and Volume Properties
  Accessible surface: 365.755  Positive charged surface: 205.468  Negative charged surface: 160.288  Volume: 161.75
  Hydrophobic surface: 112.234  Hydrophilic surface: 253.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02814040
PUBCHEM-ZINC01541798