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NCID-ZINC05742970

 MMsINC code: MMs02493821
Type: Neutral
Formula: C11H15N4O7PS
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O
InChI:   InChI=1/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.302 g/mol  logS: -2.05078  SlogP: -1.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560066  Sterimol/B1: 2.72953  Sterimol/B2: 3.02203  Sterimol/B3: 4.10981
  Sterimol/B4: 6.77371  Sterimol/L: 16.685 
 
 Surface and Volume Properties
  Accessible surface: 579.684  Positive charged surface: 374.085  Negative charged surface: 205.6  Volume: 290.125
  Hydrophobic surface: 217.25  Hydrophilic surface: 362.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02493822
NCID-ZINC05742970