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NCID-ZINC01677580

 MMsINC code: MMs02312567
Type: Neutral
Formula: C8H9N5S
SMILES:   S=C1N=C(N)c2nc(C)c(nc2N1)C
InChI:   InChI=1/C8H9N5S/c1-3-4(2)11-7-5(10-3)6(9)12-8(14)13-7/h1-2H3,(H3,9,11,12,13,14)

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Potential Energy
Epot(MMFF94)=39.8108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.261 g/mol  logS: -1.9483  SlogP: 0.50914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209602  Sterimol/B1: 2.51214  Sterimol/B2: 2.51288  Sterimol/B3: 2.7203
  Sterimol/B4: 6.09274  Sterimol/L: 11.8895 
 
 Surface and Volume Properties
  Accessible surface: 392.519  Positive charged surface: 232.515  Negative charged surface: 160.004  Volume: 182.875
  Hydrophobic surface: 159.709  Hydrophilic surface: 232.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.