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ALFAAESAR-ZINC00073626

 MMsINC code: MMs00019452
Type: Neutral
Formula: C5H8N4S
SMILES:   S(C)c1nc(N)cc(n1)N
InChI:   InChI=1/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)

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Potential Energy
Epot(MMFF94)=-21.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.213 g/mol  logS: -1.97516  SlogP: 0.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157218  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 3.48365
  Sterimol/B4: 5.11377  Sterimol/L: 10.8561 
 
 Surface and Volume Properties
  Accessible surface: 334.84  Positive charged surface: 212.935  Negative charged surface: 121.905  Volume: 140.25
  Hydrophobic surface: 108.592  Hydrophilic surface: 226.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.