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IBS-ZINC05345818

 MMsINC code: MMs01941517
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=[N+]([O-])c1cc(N)c(cc1C(C)C)C(C)C
InChI:   InChI=1/C12H18N2O2/c1-7(2)9-5-10(8(3)4)12(14(15)16)6-11(9)13/h5-8H,13H2,1-4H3

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Potential Energy
Epot(MMFF94)=78.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -4.27781  SlogP: 3.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187089  Sterimol/B1: 2.32701  Sterimol/B2: 2.48462  Sterimol/B3: 4.92097
  Sterimol/B4: 6.36515  Sterimol/L: 10.3744 
 
 Surface and Volume Properties
  Accessible surface: 436.932  Positive charged surface: 263.787  Negative charged surface: 173.144  Volume: 225.25
  Hydrophobic surface: 239.097  Hydrophilic surface: 197.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.