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PUBCHEM-ZINC05114470

 MMsINC code: MMs03202596
Type: Neutral
Formula: C12H20N2O
SMILES:   O=C(n1ccnc1)C(C(C)(C)C)C(C)C
InChI:   InChI=1/C12H20N2O/c1-9(2)10(12(3,4)5)11(15)14-7-6-13-8-14/h6-10H,1-5H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.305 g/mol  logS: -3.25742  SlogP: 2.8416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23046  Sterimol/B1: 2.41046  Sterimol/B2: 2.99793  Sterimol/B3: 4.20847
  Sterimol/B4: 6.91827  Sterimol/L: 11.6118 
 
 Surface and Volume Properties
  Accessible surface: 411.343  Positive charged surface: 278.503  Negative charged surface: 132.841  Volume: 223.375
  Hydrophobic surface: 278.79  Hydrophilic surface: 132.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.