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PUBCHEM-ZINC00027320

 MMsINC code: MMs02627032
Type: Neutral
Formula: C8H7N3
SMILES:   [nH]1nc(cn1)-c1ccccc1
InChI:   InChI=1/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.165 g/mol  logS: -1.73636  SlogP: 1.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.79193e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09938  Sterimol/B3: 3.61635
  Sterimol/B4: 3.69109  Sterimol/L: 10.9295 
 
 Surface and Volume Properties
  Accessible surface: 327.728  Positive charged surface: 192.156  Negative charged surface: 135.571  Volume: 142
  Hydrophobic surface: 232.223  Hydrophilic surface: 95.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.