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NCID-ZINC04879021

 MMsINC code: MMs02411788
Type: Tautomer
Formula: C6H7N5
SMILES:   [nH]1c2c(nc(N)cc2N)nc1
InChI:   InChI=1/C6H7N5/c7-3-1-4(8)11-6-5(3)9-2-10-6/h1-2H,(H5,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.157 g/mol  logS: -1.53652  SlogP: 0.1223  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.51443e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09773  Sterimol/B3: 3.67391
  Sterimol/B4: 4.64548  Sterimol/L: 10.2079 
 
 Surface and Volume Properties
  Accessible surface: 314.452  Positive charged surface: 230.839  Negative charged surface: 83.6124  Volume: 134
  Hydrophobic surface: 110.399  Hydrophilic surface: 204.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs02411787
NCID-ZINC04879021