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PUBCHEM-ZINC05285065

 MMsINC code: MMs03232874
Type: Neutral
Formula: C17H19N3O2
SMILES:   Oc1ccccc1C(n1nnc2c1cccc2)C(O)C(C)C
InChI:   InChI=1/C17H19N3O2/c1-11(2)17(22)16(12-7-3-6-10-15(12)21)20-14-9-5-4-8-13(14)18-19-20/h3-11,16-17,21-22H,1-2H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=76.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -2.98483  SlogP: 2.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303657  Sterimol/B1: 2.77505  Sterimol/B2: 3.34858  Sterimol/B3: 5.65032
  Sterimol/B4: 6.90009  Sterimol/L: 13.0553 
 
 Surface and Volume Properties
  Accessible surface: 516.376  Positive charged surface: 292.639  Negative charged surface: 223.737  Volume: 291.875
  Hydrophobic surface: 374.809  Hydrophilic surface: 141.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.