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NCID-ZINC05014589

 MMsINC code: MMs02428287
Type: Neutral
Formula: C12H14N2O2
SMILES:   O(C(=O)C1=NNC(C1)c1ccc(cc1)C)C
InChI:   InChI=1/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=75.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.3947  SlogP: 1.65392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695453  Sterimol/B1: 2.45855  Sterimol/B2: 3.04575  Sterimol/B3: 4.18902
  Sterimol/B4: 5.35363  Sterimol/L: 14.9351 
 
 Surface and Volume Properties
  Accessible surface: 455.32  Positive charged surface: 305.39  Negative charged surface: 149.93  Volume: 214.25
  Hydrophobic surface: 354.4  Hydrophilic surface: 100.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.