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ASINEX-ZINC03215425

 MMsINC code: MMs00288354
Type: Neutral
Formula: C21H16N4O2
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1C=C(C#N)C#N)-c1ccccc1
InChI:   InChI=1/C21H16N4O2/c1-26-19-9-8-16(11-20(19)27-2)21-17(10-15(12-22)13-23)14-25(24-21)18-6-4-3-5-7-18/h3-11,14H,1-2H3

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Potential Energy
Epot(MMFF94)=117.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -5.27844  SlogP: 3.98707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360034  Sterimol/B1: 2.5037  Sterimol/B2: 4.3273  Sterimol/B3: 6.33629
  Sterimol/B4: 7.83693  Sterimol/L: 17.2329 
 
 Surface and Volume Properties
  Accessible surface: 628.295  Positive charged surface: 370.28  Negative charged surface: 258.016  Volume: 342.875
  Hydrophobic surface: 449.531  Hydrophilic surface: 178.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.