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IBS-ZINC00494295

 MMsINC code: MMs01739186
Type: Neutral
Formula: C15H14N2O
SMILES:   Oc1c2nc(n(c2ccc1-c1ccccc1)C)C
InChI:   InChI=1/C15H14N2O/c1-10-16-14-13(17(10)2)9-8-12(15(14)18)11-6-4-3-5-7-11/h3-9,18H,1-2H3

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Potential Energy
Epot(MMFF94)=64.1293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -3.75531  SlogP: 3.61352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394486  Sterimol/B1: 2.3406  Sterimol/B2: 2.55951  Sterimol/B3: 3.19053
  Sterimol/B4: 5.64727  Sterimol/L: 14.7127 
 
 Surface and Volume Properties
  Accessible surface: 470.915  Positive charged surface: 296.221  Negative charged surface: 170.758  Volume: 239.625
  Hydrophobic surface: 408.105  Hydrophilic surface: 62.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.