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NCID-ZINC05051945

 MMsINC code: MMs02433591
Type: Neutral
Formula: C22H18N4
SMILES:   [nH]1nc(-c2ccccc2)c(N=Nc2ccccc2)c1Cc1ccccc1
InChI:   InChI=1/C22H18N4/c1-4-10-17(11-5-1)16-20-22(26-23-19-14-8-3-9-15-19)21(25-24-20)18-12-6-2-7-13-18/h1-15H,16H2,(H,24,25)/b26-23+

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Potential Energy
Epot(MMFF94)=98.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -6.06475  SlogP: 6.08287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125688  Sterimol/B1: 2.36798  Sterimol/B2: 5.62373  Sterimol/B3: 5.89939
  Sterimol/B4: 6.4119  Sterimol/L: 14.4546 
 
 Surface and Volume Properties
  Accessible surface: 594.391  Positive charged surface: 330.029  Negative charged surface: 264.362  Volume: 342
  Hydrophobic surface: 536.186  Hydrophilic surface: 58.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.