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ASINEX-ZINC00023743

 MMsINC code: MMs00059356
Type: Tautomer
Formula: C15H14N2
SMILES:   n1c2n(cc1-c1ccc(cc1)C)C=CC(=C2)C
InChI:   InChI=1/C15H14N2/c1-11-3-5-13(6-4-11)14-10-17-8-7-12(2)9-15(17)16-14/h3-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -3.81522  SlogP: 3.74612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00625391  Sterimol/B1: 2.37826  Sterimol/B2: 2.51238  Sterimol/B3: 3.49163
  Sterimol/B4: 4.54431  Sterimol/L: 15.8193 
 
 Surface and Volume Properties
  Accessible surface: 471.518  Positive charged surface: 263.478  Negative charged surface: 208.039  Volume: 234.875
  Hydrophobic surface: 442.602  Hydrophilic surface: 28.916
 
 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:


MMs00059355
ASINEX-ZINC00023743