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NCID-ZINC01581323

 MMsINC code: MMs02238727
Type: Neutral
Formula: C5H6N6
SMILES:   [nH]1ncc2c1nc(nc2N)N
InChI:   InChI=1/C5H6N6/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H5,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.77292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: -1.68972  SlogP: -0.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.95389e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0977  Sterimol/B3: 4.20042
  Sterimol/B4: 4.78844  Sterimol/L: 9.66734 
 
 Surface and Volume Properties
  Accessible surface: 309.727  Positive charged surface: 229.705  Negative charged surface: 74.1854  Volume: 126.625
  Hydrophobic surface: 62.4716  Hydrophilic surface: 247.2554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.