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ASINEX-ZINC01009559

 MMsINC code: MMs00227691
Type: Neutral
Formula: C5H7N6S+
SMILES:   Sc1[nH+]c2nc(nc(N)c2[nH]1)N
InChI:   InChI=1/C5H6N6S/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H6,6,7,8,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-42.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.219 g/mol  logS: -3.42203  SlogP: -0.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129564  Sterimol/B1: 2.40421  Sterimol/B2: 2.41158  Sterimol/B3: 4.11252
  Sterimol/B4: 4.22704  Sterimol/L: 11.6552 
 
 Surface and Volume Properties
  Accessible surface: 352.055  Positive charged surface: 240.471  Negative charged surface: 111.584  Volume: 148.625
  Hydrophobic surface: 25.8011  Hydrophilic surface: 326.2539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs00227692
ASINEX-ZINC01009559