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MAYBRIDGE-ZINC01044703

 MMsINC code: MMs02155680
Type: Ionized
Formula: C5H9N6S+
SMILES:   s1ccnc1NC(NC(=[NH2+])N)=N
InChI:   InChI=1/C5H8N6S/c6-3(7)10-4(8)11-5-9-1-2-12-5/h1-2H,(H6,6,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-104.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.235 g/mol  logS: -1.61121  SlogP: -1.84683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022428  Sterimol/B1: 2.27991  Sterimol/B2: 2.50213  Sterimol/B3: 2.89942
  Sterimol/B4: 4.48991  Sterimol/L: 13.1188 
 
 Surface and Volume Properties
  Accessible surface: 372.31  Positive charged surface: 251.351  Negative charged surface: 120.959  Volume: 160.625
  Hydrophobic surface: 143.669  Hydrophilic surface: 228.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02155678
MAYBRIDGE-ZINC01044703