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NCID-ZINC05479699

 MMsINC code: MMs02465325
Type: Neutral
Formula: C6H4N6S
SMILES:   S=C1N2C(=NN1)c1nc[nH]c1N=C2
InChI:   InChI=1/C6H4N6S/c13-6-11-10-5-3-4(8-1-7-3)9-2-12(5)6/h1-2H,(H,7,8)(H,11,13)

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Potential Energy
Epot(MMFF94)=50.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.206 g/mol  logS: -2.68759  SlogP: -0.0652  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.93532e-07  Sterimol/B1: 2.33053  Sterimol/B2: 2.33547  Sterimol/B3: 2.86034
  Sterimol/B4: 4.8164  Sterimol/L: 11.8095 
 
 Surface and Volume Properties
  Accessible surface: 342.836  Positive charged surface: 191.384  Negative charged surface: 151.452  Volume: 152.875
  Hydrophobic surface: 99.6941  Hydrophilic surface: 243.1419
 
 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.