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ACROSORGANICS-ZINC00065175

 MMsINC code: MMs00003625
Type: Tautomer
Formula: C15H12N2
SMILES:   [nH]1cnc(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C15H12N2/c1-3-7-12(8-4-1)14-15(17-11-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.275 g/mol  logS: -4.77946  SlogP: 3.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983616  Sterimol/B1: 2.39044  Sterimol/B2: 2.83513  Sterimol/B3: 3.38771
  Sterimol/B4: 8.23132  Sterimol/L: 12.0884 
 
 Surface and Volume Properties
  Accessible surface: 436.488  Positive charged surface: 269.684  Negative charged surface: 166.805  Volume: 226.625
  Hydrophobic surface: 396.848  Hydrophilic surface: 39.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00003624
ACROSORGANICS-ZINC00065175