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PUBCHEM-ZINC05839544

 MMsINC code: MMs03409955
Type: Neutral
Formula: C6H6N4O
SMILES:   O=C1N=C(NC2=C1N=CC2)N
InChI:   InChI=1/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h2H,1H2,(H3,7,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -1.13624  SlogP: -0.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01953  Sterimol/B1: 2.09292  Sterimol/B2: 2.38178  Sterimol/B3: 2.38233
  Sterimol/B4: 5.83729  Sterimol/L: 10.5387 
 
 Surface and Volume Properties
  Accessible surface: 307.337  Positive charged surface: 218.762  Negative charged surface: 88.5756  Volume: 127.875
  Hydrophobic surface: 89.9645  Hydrophilic surface: 217.3725
 
 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.