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LOPAC-ZINC04475066

 MMsINC code: MMs02126228
Type: Neutral
Formula: C10H12N5O5PS
SMILES:   S=P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)O
InChI:   InChI=1/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7+,10+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.276 g/mol  logS: -2.7001  SlogP: -0.6055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618861  Sterimol/B1: 2.51391  Sterimol/B2: 2.51461  Sterimol/B3: 4.03948
  Sterimol/B4: 5.96204  Sterimol/L: 15.7971 
 
 Surface and Volume Properties
  Accessible surface: 497.198  Positive charged surface: 318.151  Negative charged surface: 179.048  Volume: 260.125
  Hydrophobic surface: 157.998  Hydrophilic surface: 339.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02126229
LOPAC-ZINC04475066