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PUBCHEM-ZINC05282293

 MMsINC code: MMs03231195
Type: Neutral
Formula: C7H9N7OS
SMILES:   S(CC(=O)N)c1[nH]c2nc(nc(N)c2n1)N
InChI:   InChI=1/C7H9N7OS/c8-2(15)1-16-7-11-3-4(9)12-6(10)13-5(3)14-7/h1H2,(H2,8,15)(H5,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-1.44238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.263 g/mol  logS: -3.7284  SlogP: -0.9053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00500359  Sterimol/B1: 2.37463  Sterimol/B2: 2.37548  Sterimol/B3: 4.0539
  Sterimol/B4: 4.77989  Sterimol/L: 14.8327 
 
 Surface and Volume Properties
  Accessible surface: 426.162  Positive charged surface: 298.297  Negative charged surface: 127.865  Volume: 193.375
  Hydrophobic surface: 48.4213  Hydrophilic surface: 377.7407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: no related molecules available.