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NCID-ZINC05461003

MMsINC code: MMs02463858

Type: Ionized
Formula: C9H11N2O8PS-2
SMILES:   s1cc(nc1C1OC(COP(=O)([O-])[O-])C(O)C1O)C(=O)N
InChI:   InChI=1/C9H13N2O8PS/c10-8(14)3-2-21-9(11-3)7-6(13)5(12)4(19-7)1-18-20(15,16)17/h2,4-7,12-13H,1H2,(H2,10,14)(H2,15,16,17)/p-2/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=5.84334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.233 g/mol  logS: -0.07941  SlogP: -3.7257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689821  Sterimol/B1: 2.33514  Sterimol/B2: 2.80917  Sterimol/B3: 4.18721
  Sterimol/B4: 5.64369  Sterimol/L: 16.1008 
 
 Surface and Volume Properties
  Accessible surface: 492.674  Positive charged surface: 232.989  Negative charged surface: 259.685  Volume: 243
  Hydrophobic surface: 184.925  Hydrophilic surface: 307.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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MMs02463857
NCID-ZINC05461003