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PUBCHEM-ZINC05334550

 MMsINC code: MMs03242920
Type: Neutral
Formula: C17H17N3O
SMILES:   O(CC)C(n1nnc2c1cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C17H17N3O/c1-2-21-17(13-12-14-8-4-3-5-9-14)20-16-11-7-6-10-15(16)18-19-20/h3-13,17H,2H2,1H3/b13-12+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.67497  SlogP: 3.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150571  Sterimol/B1: 2.02117  Sterimol/B2: 3.68504  Sterimol/B3: 4.26748
  Sterimol/B4: 9.91782  Sterimol/L: 14.1654 
 
 Surface and Volume Properties
  Accessible surface: 554.819  Positive charged surface: 304.694  Negative charged surface: 250.126  Volume: 283.375
  Hydrophobic surface: 466.614  Hydrophilic surface: 88.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.