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IBS-ZINC02364706

 MMsINC code: MMs01844298
Type: Neutral
Formula: C17H13N3O
SMILES:   Oc1ccc(cc1)-c1n-2c(nn1)C=C(c1c-2cccc1)C
InChI:   InChI=1/C17H13N3O/c1-11-10-16-18-19-17(12-6-8-13(21)9-7-12)20(16)15-5-3-2-4-14(11)15/h2-10,21H,1H3

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Potential Energy
Epot(MMFF94)=89.0557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.311 g/mol  logS: -4.78896  SlogP: 3.5138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05003  Sterimol/B1: 2.97524  Sterimol/B2: 3.39427  Sterimol/B3: 4.79856
  Sterimol/B4: 5.62051  Sterimol/L: 14.2698 
 
 Surface and Volume Properties
  Accessible surface: 481.363  Positive charged surface: 253.683  Negative charged surface: 227.68  Volume: 264.125
  Hydrophobic surface: 384.537  Hydrophilic surface: 96.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.