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PUBCHEM-ZINC05116816

 MMsINC code: MMs03204481
Type: Neutral
Formula: C6H4N6S
SMILES:   S(C#N)c1nc(nc2nc[nH]c12)N
InChI:   InChI=1/C6H4N6S/c7-1-13-5-3-4(10-2-9-3)11-6(8)12-5/h2H,(H3,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-23.0525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.206 g/mol  logS: -3.56055  SlogP: 0.508284  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.70404e-07  Sterimol/B1: 2.18405  Sterimol/B2: 2.18595  Sterimol/B3: 3.89808
  Sterimol/B4: 5.23008  Sterimol/L: 10.9611 
 
 Surface and Volume Properties
  Accessible surface: 354.991  Positive charged surface: 212.117  Negative charged surface: 142.874  Volume: 156
  Hydrophobic surface: 107.852  Hydrophilic surface: 247.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.