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ASINEX-ZINC05003901

 MMsINC code: MMs00433394
Type: Neutral
Formula: C21H20N4
SMILES:   N(/Nc1ccc(cc1)C)=C(/N=Nc1ccc(cc1)C)\c1ccccc1
InChI:   InChI=1/C21H20N4/c1-16-8-12-19(13-9-16)22-24-21(18-6-4-3-5-7-18)25-23-20-14-10-17(2)11-15-20/h3-15,22H,1-2H3/b24-21-,25-23+

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Potential Energy
Epot(MMFF94)=115.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -6.17279  SlogP: 5.86104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110927  Sterimol/B1: 2.66279  Sterimol/B2: 2.70129  Sterimol/B3: 3.95211
  Sterimol/B4: 9.69814  Sterimol/L: 17.7499 
 
 Surface and Volume Properties
  Accessible surface: 635.013  Positive charged surface: 354.044  Negative charged surface: 280.969  Volume: 338.5
  Hydrophobic surface: 605.725  Hydrophilic surface: 29.288
 
 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.