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NCID-ZINC05461003

 MMsINC code: MMs02463857
Type: Neutral
Formula: C9H13N2O8PS
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)/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-7.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.249 g/mol  logS: 0.06363  SlogP: -2.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885426  Sterimol/B1: 2.3963  Sterimol/B2: 3.09745  Sterimol/B3: 5.00213
  Sterimol/B4: 6.55503  Sterimol/L: 15.476 
 
 Surface and Volume Properties
  Accessible surface: 525.635  Positive charged surface: 302.184  Negative charged surface: 223.451  Volume: 251.5
  Hydrophobic surface: 169.834  Hydrophilic surface: 355.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02463858
NCID-ZINC05461003