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PUBCHEM-ZINC01708250

MMsINC code: MMs02819030

Type: Neutral
Formula: C5H6N6
SMILES:   n1cnc2n(N)cnc2c1N
InChI:   InChI=1/C5H6N6/c6-4-3-5(9-1-8-4)11(7)2-10-3/h1-2H,7H2,(H2,6,8,9)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: -1.48401  SlogP: -0.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135094  Sterimol/B1: 2.097  Sterimol/B2: 2.20985  Sterimol/B3: 2.51517
  Sterimol/B4: 5.68376  Sterimol/L: 9.96895 
 
 Surface and Volume Properties
  Accessible surface: 314.259  Positive charged surface: 245.151  Negative charged surface: 69.1076  Volume: 127.875
  Hydrophobic surface: 83.3687  Hydrophilic surface: 230.8903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.