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IBS-ZINC05323546

 MMsINC code: MMs01939114
Type: Neutral
Formula: C19H14N6O
SMILES:   Oc1cc(ccc1)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccc(cc1)C
InChI:   InChI=1/C19H14N6O/c1-12-5-7-14(8-6-12)25-18-16(10-21-25)19-22-17(23-24(19)11-20-18)13-3-2-4-15(26)9-13/h2-11,26H,1H3

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Potential Energy
Epot(MMFF94)=124.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.362 g/mol  logS: -6.38257  SlogP: 3.33332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856268  Sterimol/B1: 2.60776  Sterimol/B2: 2.81228  Sterimol/B3: 3.44611
  Sterimol/B4: 5.49989  Sterimol/L: 19.853 
 
 Surface and Volume Properties
  Accessible surface: 599.706  Positive charged surface: 357.5  Negative charged surface: 242.206  Volume: 315.5
  Hydrophobic surface: 466.723  Hydrophilic surface: 132.983
 
 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.