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IFLAB-ZINC01237969

 MMsINC code: MMs01983813
Type: Neutral
Formula: C7H9N5S2
SMILES:   s1cc(nc1N)CC1=NNC(=S)N1C
InChI:   InChI=1/C7H9N5S2/c1-12-5(10-11-7(12)13)2-4-3-14-6(8)9-4/h3H,2H2,1H3,(H2,8,9)(H,11,13)

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Potential Energy
Epot(MMFF94)=33.6346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.316 g/mol  logS: -2.46911  SlogP: 0.40117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722876  Sterimol/B1: 2.24219  Sterimol/B2: 3.17556  Sterimol/B3: 3.61344
  Sterimol/B4: 5.27573  Sterimol/L: 12.8801 
 
 Surface and Volume Properties
  Accessible surface: 414.528  Positive charged surface: 237.667  Negative charged surface: 176.861  Volume: 191.375
  Hydrophobic surface: 191.536  Hydrophilic surface: 222.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.