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PUBCHEM-ZINC05930478

 MMsINC code: MMs03449154
Type: Neutral
Formula: C12H15F3N4O4PS+
SMILES:   s1c[n+](Cc2cnc(nc2N)C(F)(F)F)c(C)c1CCOP(O)(O)=O
InChI:   InChI=1/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.31 g/mol  logS: -1.80178  SlogP: 0.94279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676358  Sterimol/B1: 2.81286  Sterimol/B2: 3.95328  Sterimol/B3: 4.67555
  Sterimol/B4: 5.56049  Sterimol/L: 17.9806 
 
 Surface and Volume Properties
  Accessible surface: 581.312  Positive charged surface: 293.894  Negative charged surface: 287.419  Volume: 302.125
  Hydrophobic surface: 207.568  Hydrophilic surface: 373.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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


MMs03449155
PUBCHEM-ZINC05930478