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PUBCHEM-ZINC05930246

 MMsINC code: MMs03449001
Type: Neutral
Formula: C11H14N5O3PS
SMILES:   S=P(OCC1OC(n2c3ncnc(N)c3nc2)C=C1)(O)C
InChI:   InChI=1/C11H14N5O3PS/c1-20(17,21)18-4-7-2-3-8(19-7)16-6-15-9-10(12)13-5-14-11(9)16/h2-3,5-8H,4H2,1H3,(H,17,21)(H2,12,13,14)/t7-,8+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.305 g/mol  logS: -3.00506  SlogP: 0.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463726  Sterimol/B1: 3.52652  Sterimol/B2: 3.70727  Sterimol/B3: 4.3671
  Sterimol/B4: 4.4279  Sterimol/L: 16.6141 
 
 Surface and Volume Properties
  Accessible surface: 545.886  Positive charged surface: 353.706  Negative charged surface: 192.18  Volume: 270.75
  Hydrophobic surface: 209.27  Hydrophilic surface: 336.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.