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ASINEX-ZINC00351143

 MMsINC code: MMs00122676
Type: Tautomer
Formula: C18H14N2
SMILES:   n1c-2n(cc1-c1ccc(cc1)C)C=Cc1c-2cccc1
InChI:   InChI=1/C18H14N2/c1-13-6-8-15(9-7-13)17-12-20-11-10-14-4-2-3-5-16(14)18(20)19-17/h2-12H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.324 g/mol  logS: -5.83284  SlogP: 4.46682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277368  Sterimol/B1: 2.10317  Sterimol/B2: 2.51219  Sterimol/B3: 4.16613
  Sterimol/B4: 5.48384  Sterimol/L: 16.3154 
 
 Surface and Volume Properties
  Accessible surface: 505.892  Positive charged surface: 275.249  Negative charged surface: 230.644  Volume: 264.125
  Hydrophobic surface: 482.096  Hydrophilic surface: 23.796
 
 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:


MMs00122675
ASINEX-ZINC00351143