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NCID-ZINC05103236

 MMsINC code: MMs02439668
Type: Neutral
Formula: C20H18N4
SMILES:   N(/Nc1ccccc1)=C(\C=N/Nc1ccccc1)/c1ccccc1
InChI:   InChI=1/C20H18N4/c1-4-10-17(11-5-1)20(24-23-19-14-8-3-9-15-19)16-21-22-18-12-6-2-7-13-18/h1-16,22-23H/b21-16-,24-20+

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Potential Energy
Epot(MMFF94)=136.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -4.95418  SlogP: 4.6007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644356  Sterimol/B1: 2.35197  Sterimol/B2: 3.1104  Sterimol/B3: 4.3831
  Sterimol/B4: 8.27472  Sterimol/L: 17.3674 
 
 Surface and Volume Properties
  Accessible surface: 578.52  Positive charged surface: 330.082  Negative charged surface: 248.438  Volume: 321.5
  Hydrophobic surface: 531.652  Hydrophilic surface: 46.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.