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NCID-ZINC01634086

 MMsINC code: MMs02278141
Type: Neutral
Formula: C5H6N6
SMILES:   [nH]1c2c(nc1)c(nnc2N)N
InChI:   InChI=1/C5H6N6/c6-4-2-3(9-1-8-2)5(7)11-10-4/h1H,(H2,6,10)(H2,7,11)(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.145 g/mol  logS: -0.60354  SlogP: -0.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.56026e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09919  Sterimol/B3: 2.55621
  Sterimol/B4: 6.33925  Sterimol/L: 9.32873 
 
 Surface and Volume Properties
  Accessible surface: 304.087  Positive charged surface: 218.001  Negative charged surface: 86.0862  Volume: 125.875
  Hydrophobic surface: 69.3395  Hydrophilic surface: 234.7475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.