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KEYORGANICS-ZINC01392821

 MMsINC code: MMs02100943
Type: Neutral
Formula: C8H8N4S
SMILES:   S=C(Nc1n[nH]c2c1cccc2)N
InChI:   InChI=1/C8H8N4S/c9-8(13)10-7-5-3-1-2-4-6(5)11-12-7/h1-4H,(H4,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=41.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -3.16323  SlogP: 1.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.39391e-08  Sterimol/B1: 2.33201  Sterimol/B2: 2.33399  Sterimol/B3: 2.47234
  Sterimol/B4: 5.87516  Sterimol/L: 12.3501 
 
 Surface and Volume Properties
  Accessible surface: 373.357  Positive charged surface: 201.258  Negative charged surface: 166.256  Volume: 170.375
  Hydrophobic surface: 168.783  Hydrophilic surface: 204.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.