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IBS-ZINC00174387

 MMsINC code: MMs01731161
Type: Neutral
Formula: C12H15N2O+
SMILES:   OC(c1ccccc1)c1[n+](cn(c1)C)C
InChI:   InChI=1/C12H15N2O/c1-13-8-11(14(2)9-13)12(15)10-6-4-3-5-7-10/h3-9,12,15H,1-2H3/q+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.265 g/mol  logS: -1.44457  SlogP: 1.7452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175417  Sterimol/B1: 2.45862  Sterimol/B2: 2.62415  Sterimol/B3: 5.15098
  Sterimol/B4: 6.131  Sterimol/L: 12.1801 
 
 Surface and Volume Properties
  Accessible surface: 419.593  Positive charged surface: 318.754  Negative charged surface: 100.839  Volume: 212.5
  Hydrophobic surface: 309.134  Hydrophilic surface: 110.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.