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IBS-ZINC02435966

 MMsINC code: MMs01863514
Type: Neutral
Formula: C22H16N4O
SMILES:   Oc1ccc(cc1)C1=Nn2c(nnc2-c2ccccc2C)-c2c1cccc2
InChI:   InChI=1/C22H16N4O/c1-14-6-2-3-7-17(14)21-23-24-22-19-9-5-4-8-18(19)20(25-26(21)22)15-10-12-16(27)13-11-15/h2-13,27H,1H3

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Potential Energy
Epot(MMFF94)=133.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.397 g/mol  logS: -7.78902  SlogP: 4.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216252  Sterimol/B1: 2.74152  Sterimol/B2: 2.98781  Sterimol/B3: 5.54932
  Sterimol/B4: 7.19289  Sterimol/L: 14.7028 
 
 Surface and Volume Properties
  Accessible surface: 591.086  Positive charged surface: 325.408  Negative charged surface: 265.677  Volume: 335.5
  Hydrophobic surface: 499.994  Hydrophilic surface: 91.092
 
 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.