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NCID-ZINC05124948

 MMsINC code: MMs02444069
Type: Neutral
Formula: C20H18N4
SMILES:   N(/Nc1ccccc1)=C(\N=Nc1ccccc1)/Cc1ccccc1
InChI:   InChI=1/C20H18N4/c1-4-10-17(11-5-1)16-20(23-21-18-12-6-2-7-13-18)24-22-19-14-8-3-9-15-19/h1-15,21H,16H2/b23-20-,24-22+

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Potential Energy
Epot(MMFF94)=102.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -5.28642  SlogP: 5.43857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448838  Sterimol/B1: 2.097  Sterimol/B2: 3.60994  Sterimol/B3: 3.66213
  Sterimol/B4: 10.2134  Sterimol/L: 15.4214 
 
 Surface and Volume Properties
  Accessible surface: 603.517  Positive charged surface: 340.586  Negative charged surface: 262.931  Volume: 325.875
  Hydrophobic surface: 579.461  Hydrophilic surface: 24.056
 
 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.