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ASINEX-ZINC05005008

 MMsINC code: MMs00433581
Type: Neutral
Formula: C20H18N4
SMILES:   N(/Nc1ccccc1C)=C(/N=Nc1ccccc1)\c1ccccc1
InChI:   InChI=1/C20H18N4/c1-16-10-8-9-15-19(16)22-24-20(17-11-4-2-5-12-17)23-21-18-13-6-3-7-14-18/h2-15,22H,1H3/b23-21+,24-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -5.38542  SlogP: 5.55262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139871  Sterimol/B1: 2.58448  Sterimol/B2: 2.77368  Sterimol/B3: 3.52174
  Sterimol/B4: 9.76745  Sterimol/L: 16.0166 
 
 Surface and Volume Properties
  Accessible surface: 598.034  Positive charged surface: 319.202  Negative charged surface: 278.832  Volume: 322.25
  Hydrophobic surface: 573.68  Hydrophilic surface: 24.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.