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PUBCHEM-ZINC06524871

 MMsINC code: MMs03782917
Type: Neutral
Formula: C9H12N3O6PS
SMILES:   S1CC(OC12COP(OC2)(O)=O)N1C=CC(=NC1=O)N
InChI:   InChI=1/C9H12N3O6PS/c10-6-1-2-12(8(13)11-6)7-3-20-9(18-7)4-16-19(14,15)17-5-9/h1-2,7H,3-5H2,(H,14,15)(H2,10,11,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=2.12713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.25 g/mol  logS: -1.80693  SlogP: -0.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138762  Sterimol/B1: 2.75843  Sterimol/B2: 4.38347  Sterimol/B3: 4.91599
  Sterimol/B4: 4.93453  Sterimol/L: 14.4017 
 
 Surface and Volume Properties
  Accessible surface: 473.107  Positive charged surface: 273.103  Negative charged surface: 200.003  Volume: 240.375
  Hydrophobic surface: 191.094  Hydrophilic surface: 282.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03782918
PUBCHEM-ZINC06524871