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PUBCHEM-ZINC03704555

 MMsINC code: MMs03050640
Type: Neutral
Formula: C12H14N2O2
SMILES:   o1nc(cc1N)-c1cc(C)c(OC)c(c1)C
InChI:   InChI=1/C12H14N2O2/c1-7-4-9(5-8(2)12(7)15-3)10-6-11(13)16-14-10/h4-6H,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=64.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.82987  SlogP: 2.54924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307357  Sterimol/B1: 2.33503  Sterimol/B2: 2.60895  Sterimol/B3: 3.13688
  Sterimol/B4: 7.12934  Sterimol/L: 14.3307 
 
 Surface and Volume Properties
  Accessible surface: 435.34  Positive charged surface: 286.385  Negative charged surface: 148.955  Volume: 214.5
  Hydrophobic surface: 316.36  Hydrophilic surface: 118.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.