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ASINEX-ZINC00023747

 MMsINC code: MMs00059358
Type: Tautomer
Formula: C15H14N2
SMILES:   n1c2n(C=C(C=C2)C)cc1-c1ccc(cc1)C
InChI:   InChI=1/C15H14N2/c1-11-3-6-13(7-4-11)14-10-17-9-12(2)5-8-15(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)=51.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.291 g/mol  logS: -3.50177  SlogP: 3.74612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00625453  Sterimol/B1: 2.10423  Sterimol/B2: 2.5124  Sterimol/B3: 3.51188
  Sterimol/B4: 4.55248  Sterimol/L: 15.7555 
 
 Surface and Volume Properties
  Accessible surface: 468.747  Positive charged surface: 261.23  Negative charged surface: 207.518  Volume: 232
  Hydrophobic surface: 439.832  Hydrophilic surface: 28.915
 
 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:


MMs00059357
ASINEX-ZINC00023747