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PUBCHEM-ZINC05975243

 MMsINC code: MMs03470902
Type: Neutral
Formula: C9H14FN6O4P
SMILES:   P(O)(O)(=O)COC(Cn1c2nc(nc(N)c2nc1)N)CF
InChI:   InChI=1/C9H14FN6O4P/c10-1-5(20-4-21(17,18)19)2-16-3-13-6-7(11)14-9(12)15-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H4,11,12,14,15)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.0160287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.221 g/mol  logS: -1.22302  SlogP: -1.3232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.323772  Sterimol/B1: 2.18272  Sterimol/B2: 2.64001  Sterimol/B3: 6.58761
  Sterimol/B4: 7.12894  Sterimol/L: 12.1634 
 
 Surface and Volume Properties
  Accessible surface: 488.627  Positive charged surface: 342.066  Negative charged surface: 146.561  Volume: 249.25
  Hydrophobic surface: 148.757  Hydrophilic surface: 339.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.