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NCID-ZINC04430555

 MMsINC code: MMs02388280
Type: Neutral
Formula: C8H8N6S
SMILES:   S(c1ncnc2[nH]cnc12)C=1NCCN=1
InChI:   InChI=1/C8H8N6S/c1-2-10-8(9-1)15-7-5-6(12-3-11-5)13-4-14-7/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=45.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.26 g/mol  logS: -3.27674  SlogP: 0.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130777  Sterimol/B1: 2.37988  Sterimol/B2: 2.38524  Sterimol/B3: 2.61145
  Sterimol/B4: 5.69583  Sterimol/L: 12.79 
 
 Surface and Volume Properties
  Accessible surface: 397.962  Positive charged surface: 321.668  Negative charged surface: 76.2938  Volume: 187.875
  Hydrophobic surface: 196.293  Hydrophilic surface: 201.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.