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PUBCHEM-ZINC05844982

 MMsINC code: MMs03413035
Type: Neutral
Formula: C12H19FN5O4P
SMILES:   P(OCC)(OCC)(=O)C(F)OCCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H19FN5O4P/c1-3-21-23(19,22-4-2)12(13)20-6-5-18-8-17-9-10(14)15-7-16-11(9)18/h7-8,12H,3-6H2,1-2H3,(H2,14,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.287 g/mol  logS: -1.97617  SlogP: 1.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159571  Sterimol/B1: 2.11991  Sterimol/B2: 2.51278  Sterimol/B3: 6.26226
  Sterimol/B4: 7.48782  Sterimol/L: 15.6925 
 
 Surface and Volume Properties
  Accessible surface: 591.222  Positive charged surface: 434.489  Negative charged surface: 156.733  Volume: 297.25
  Hydrophobic surface: 318.469  Hydrophilic surface: 272.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.