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ACROSORGANICS-ZINC00160340

 MMsINC code: MMs00005914
Type: Tautomer
Formula: C9H8N2
SMILES:   n1ccn(c1)-c1ccccc1
InChI:   InChI=1/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.177 g/mol  logS: -1.70697  SlogP: 1.8723  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.14137e-06  Sterimol/B1: 2.09883  Sterimol/B2: 2.09995  Sterimol/B3: 3.60131
  Sterimol/B4: 3.94956  Sterimol/L: 11.2648 
 
 Surface and Volume Properties
  Accessible surface: 328.708  Positive charged surface: 190.756  Negative charged surface: 137.952  Volume: 150
  Hydrophobic surface: 288.74  Hydrophilic surface: 39.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00005913
ACROSORGANICS-ZINC00160340