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CHEMBLOCK-ZINC00547007

 MMsINC code: MMs00505372
Type: Neutral
Formula: C8H8N6
SMILES:   n1nnn(\N=C\c2ccccc2)c1N
InChI:   InChI=1/C8H8N6/c9-8-11-12-13-14(8)10-6-7-4-2-1-3-5-7/h1-6H,(H2,9,11,13)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.194 g/mol  logS: -1.55923  SlogP: 0.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.68952e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0998  Sterimol/B3: 3.43628
  Sterimol/B4: 4.41002  Sterimol/L: 12.7521 
 
 Surface and Volume Properties
  Accessible surface: 387.551  Positive charged surface: 196.893  Negative charged surface: 156.715  Volume: 172.125
  Hydrophobic surface: 236.786  Hydrophilic surface: 150.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.