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PUBCHEM-ZINC01846615

 MMsINC code: MMs02824228
Type: Neutral
Formula: C9H8N2
SMILES:   [nH]1cccc1-c1cccnc1
InChI:   InChI=1/C9H8N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7,11H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.177 g/mol  logS: -0.96514  SlogP: 2.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.51483e-07  Sterimol/B1: 2.09827  Sterimol/B2: 2.10129  Sterimol/B3: 3.22037
  Sterimol/B4: 4.03216  Sterimol/L: 11.324 
 
 Surface and Volume Properties
  Accessible surface: 325.751  Positive charged surface: 199.376  Negative charged surface: 126.375  Volume: 149.875
  Hydrophobic surface: 258.813  Hydrophilic surface: 66.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.