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IBS-ZINC05575917

 MMsINC code: MMs01956723
Type: Neutral
Formula: C17H15N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N(C)C)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-20(2)17(21)14-11-7-6-10-13(14)16-18-15(19-22-16)12-8-4-3-5-9-12/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=91.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -6.07771  SlogP: 3.1054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267307  Sterimol/B1: 2.06138  Sterimol/B2: 3.04055  Sterimol/B3: 3.62601
  Sterimol/B4: 8.93408  Sterimol/L: 15.3628 
 
 Surface and Volume Properties
  Accessible surface: 536.83  Positive charged surface: 341.173  Negative charged surface: 195.657  Volume: 284.125
  Hydrophobic surface: 466.563  Hydrophilic surface: 70.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.