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PUBCHEM-ZINC05419685

 MMsINC code: MMs03263406
Type: Neutral
Formula: C15H15N3O
SMILES:   Oc1c(cccc1C)C(n1nnc2c1cccc2)C
InChI:   InChI=1/C15H15N3O/c1-10-6-5-7-12(15(10)19)11(2)18-14-9-4-3-8-13(14)16-17-18/h3-9,11,19H,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -2.9443  SlogP: 3.15012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170378  Sterimol/B1: 2.1721  Sterimol/B2: 3.28099  Sterimol/B3: 4.53874
  Sterimol/B4: 6.20904  Sterimol/L: 13.6085 
 
 Surface and Volume Properties
  Accessible surface: 477.703  Positive charged surface: 263.038  Negative charged surface: 214.664  Volume: 249.75
  Hydrophobic surface: 381.182  Hydrophilic surface: 96.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.