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NANOSIN-ZINC04737555

 MMsINC code: MMs02210005
Type: Neutral
Formula: C20H18N4
SMILES:   N(/Nc1ccccc1)=C(\N=Nc1ccccc1C)/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/h2-15,21H,1H3/b23-20-,24-22+

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Potential Energy
Epot(MMFF94)=111.974 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: 0.0162306  Sterimol/B1: 2.27672  Sterimol/B2: 3.20413  Sterimol/B3: 6.34056
  Sterimol/B4: 6.94823  Sterimol/L: 16.174 
 
 Surface and Volume Properties
  Accessible surface: 589.369  Positive charged surface: 321.905  Negative charged surface: 267.464  Volume: 321.625
  Hydrophobic surface: 560.843  Hydrophilic surface: 28.526
 
 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.