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PUBCHEM-ZINC05161794

 MMsINC code: MMs03217257
Type: Neutral
Formula: C12H12N3O6PS
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2cc(P(O)(O)=O)ccc2)ccc1N
InChI:   InChI=1/C12H12N3O6PS/c13-11-5-4-9(7-12(11)23(19,20)21)15-14-8-2-1-3-10(6-8)22(16,17)18/h1-7H,13H2,(H2,16,17,18)(H,19,20,21)/b15-14+

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Potential Energy
Epot(MMFF94)=9.98406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.283 g/mol  logS: -2.40863  SlogP: 0.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155246  Sterimol/B1: 2.55983  Sterimol/B2: 3.14912  Sterimol/B3: 3.34287
  Sterimol/B4: 6.88866  Sterimol/L: 17.4535 
 
 Surface and Volume Properties
  Accessible surface: 558.952  Positive charged surface: 264.379  Negative charged surface: 294.573  Volume: 274.75
  Hydrophobic surface: 262.203  Hydrophilic surface: 296.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03217258
PUBCHEM-ZINC05161794