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NCID-ZINC01558843

 MMsINC code: MMs02221759
Type: Ionized
Formula: C7H4N5O3S-
SMILES:   Sc1nc2c(nc1C(=O)[O-])N=C(NC2=O)N
InChI:   InChI=1/C7H5N5O3S/c8-7-11-3-1(4(13)12-7)10-5(16)2(9-3)6(14)15/h(H,10,16)(H,14,15)(H3,8,9,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=28.9727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.207 g/mol  logS: -1.79857  SlogP: -2.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00559231  Sterimol/B1: 2.38511  Sterimol/B2: 2.46596  Sterimol/B3: 3.70514
  Sterimol/B4: 5.18955  Sterimol/L: 12.1034 
 
 Surface and Volume Properties
  Accessible surface: 384.546  Positive charged surface: 175.085  Negative charged surface: 209.461  Volume: 174.5
  Hydrophobic surface: 15.7138  Hydrophilic surface: 368.8322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02221758
NCID-ZINC01558843