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PUBCHEM-ZINC03871400

 MMsINC code: MMs03080438
Type: Neutral
Formula: C10H14N5O6PS
SMILES:   SP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
InChI:   InChI=1/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.291 g/mol  logS: -1.94126  SlogP: -1.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715233  Sterimol/B1: 2.53089  Sterimol/B2: 4.34441  Sterimol/B3: 4.46737
  Sterimol/B4: 5.4782  Sterimol/L: 15.9178 
 
 Surface and Volume Properties
  Accessible surface: 548.382  Positive charged surface: 360.442  Negative charged surface: 187.94  Volume: 279.125
  Hydrophobic surface: 159.539  Hydrophilic surface: 388.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.