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PUBCHEM-ZINC06578370

 MMsINC code: MMs03806003
Type: Neutral
Formula: C8H7N7
SMILES:   N1=NN=NC1=N\C(=N/c1ccccc1)\N
InChI:   InChI=1/C8H7N7/c9-7(11-8-12-14-15-13-8)10-6-4-2-1-3-5-6/h1-5H,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.193 g/mol  logS: -2.72133  SlogP: 1.8218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615927  Sterimol/B1: 2.63038  Sterimol/B2: 3.10552  Sterimol/B3: 3.16146
  Sterimol/B4: 4.87826  Sterimol/L: 12.246 
 
 Surface and Volume Properties
  Accessible surface: 386.741  Positive charged surface: 170.486  Negative charged surface: 148.666  Volume: 176.625
  Hydrophobic surface: 257.351  Hydrophilic surface: 129.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.