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PUBCHEM-ZINC05334585

 MMsINC code: MMs03242934
Type: Neutral
Formula: C17H15N3O
SMILES:   O(C(n1nnc2c1cccc2)C#Cc1ccccc1)CC
InChI:   InChI=1/C17H15N3O/c1-2-21-17(13-12-14-8-4-3-5-9-14)20-16-11-7-6-10-15(16)18-19-20/h3-11,17H,2H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=58.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -4.09739  SlogP: 3.11361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850607  Sterimol/B1: 2.01694  Sterimol/B2: 3.60632  Sterimol/B3: 4.16646
  Sterimol/B4: 9.81005  Sterimol/L: 14.6831 
 
 Surface and Volume Properties
  Accessible surface: 562.521  Positive charged surface: 300.923  Negative charged surface: 261.597  Volume: 279.875
  Hydrophobic surface: 467.751  Hydrophilic surface: 94.77
 
 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.