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NCID-ZINC01685078

 MMsINC code: MMs02318324
Type: Neutral
Formula: C5H7N6+
SMILES:   [nH+]1c2nc(ncc2[nH]c1N)N
InChI:   InChI=1/C5H6N6/c6-4-8-1-2-3(10-4)11-5(7)9-2/h1H,(H5,6,7,8,9,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-58.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.153 g/mol  logS: -2.09279  SlogP: -1.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63874e-08  Sterimol/B1: 2.09736  Sterimol/B2: 2.09742  Sterimol/B3: 2.5649
  Sterimol/B4: 5.13737  Sterimol/L: 11.0748 
 
 Surface and Volume Properties
  Accessible surface: 323.719  Positive charged surface: 266.356  Negative charged surface: 57.363  Volume: 132.5
  Hydrophobic surface: 20.7999  Hydrophilic surface: 302.9191
 
 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


MMs02318325
NCID-ZINC01685078