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IBS-ZINC05267946

 MMsINC code: MMs01935890
Type: Neutral
Formula: C20H16N6O
SMILES:   Oc1cc(ccc1)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1cc(cc(c1)C)C
InChI:   InChI=1/C20H16N6O/c1-12-6-13(2)8-15(7-12)26-19-17(10-22-26)20-23-18(24-25(20)11-21-19)14-4-3-5-16(27)9-14/h3-11,27H,1-2H3

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Potential Energy
Epot(MMFF94)=126.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.389 g/mol  logS: -6.85649  SlogP: 3.64174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163207  Sterimol/B1: 2.13596  Sterimol/B2: 2.53713  Sterimol/B3: 4.20491
  Sterimol/B4: 7.29162  Sterimol/L: 19.5728 
 
 Surface and Volume Properties
  Accessible surface: 629.813  Positive charged surface: 386.343  Negative charged surface: 243.471  Volume: 333.75
  Hydrophobic surface: 497.689  Hydrophilic surface: 132.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.