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NCID-ZINC01722717

 MMsINC code: MMs02347126
Type: Tautomer
Formula: C9H14N6
SMILES:   [nH]1cnc(C#N)c1N=NN(CCCC)C
InChI:   InChI=1/C9H14N6/c1-3-4-5-15(2)14-13-9-8(6-10)11-7-12-9/h7H,3-5H2,1-2H3,(H,11,12)/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -1.69022  SlogP: 2.01198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614359  Sterimol/B1: 2.22924  Sterimol/B2: 3.62442  Sterimol/B3: 4.04897
  Sterimol/B4: 5.35135  Sterimol/L: 14.1265 
 
 Surface and Volume Properties
  Accessible surface: 461.825  Positive charged surface: 339.507  Negative charged surface: 122.318  Volume: 208.625
  Hydrophobic surface: 308.426  Hydrophilic surface: 153.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02347125
NCID-ZINC01722717