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PUBCHEM-ZINC05940843

 MMsINC code: MMs03454103
Type: Neutral
Formula: C9H13N4O4P
SMILES:   P(O)(O)(=O)COCCn1c2ncnc(N)c2cc1
InChI:   InChI=1/C9H13N4O4P/c10-8-7-1-2-13(9(7)12-5-11-8)3-4-17-6-18(14,15)16/h1-2,5H,3-4,6H2,(H2,10,11,12)(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.62772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.201 g/mol  logS: -0.91947  SlogP: -0.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976261  Sterimol/B1: 2.41448  Sterimol/B2: 3.39547  Sterimol/B3: 3.69931
  Sterimol/B4: 6.51298  Sterimol/L: 14.4439 
 
 Surface and Volume Properties
  Accessible surface: 473.397  Positive charged surface: 314.919  Negative charged surface: 153.464  Volume: 227
  Hydrophobic surface: 192.329  Hydrophilic surface: 281.068
 
 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: no related molecules available.