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IBS-ZINC02348029

 MMsINC code: MMs01839458
Type: Neutral
Formula: C22H16N4O
SMILES:   Oc1ccc(cc1)C1=Nn2c(nnc2Cc2ccccc2)-c2c1cccc2
InChI:   InChI=1/C22H16N4O/c27-17-12-10-16(11-13-17)21-18-8-4-5-9-19(18)22-24-23-20(26(22)25-21)14-15-6-2-1-3-7-15/h1-13,27H,14H2

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Potential Energy
Epot(MMFF94)=112.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.397 g/mol  logS: -6.26419  SlogP: 3.85557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116932  Sterimol/B1: 2.34578  Sterimol/B2: 4.68671  Sterimol/B3: 5.58523
  Sterimol/B4: 8.17318  Sterimol/L: 14.5107 
 
 Surface and Volume Properties
  Accessible surface: 596.955  Positive charged surface: 336.548  Negative charged surface: 260.407  Volume: 335.25
  Hydrophobic surface: 497.633  Hydrophilic surface: 99.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.