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ASINEX-ZINC00210236

 MMsINC code: MMs00093059
Type: Neutral
Formula: C11H14N2O
SMILES:   OC(C)c1nc2c(n1CC)cccc2
InChI:   InChI=1/C11H14N2O/c1-3-13-10-7-5-4-6-9(10)12-11(13)8(2)14/h4-8,14H,3H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=25.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.246 g/mol  logS: -1.95585  SlogP: 2.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103667  Sterimol/B1: 2.34897  Sterimol/B2: 2.46813  Sterimol/B3: 3.76534
  Sterimol/B4: 6.8119  Sterimol/L: 11.6062 
 
 Surface and Volume Properties
  Accessible surface: 398.807  Positive charged surface: 247.725  Negative charged surface: 151.082  Volume: 196.125
  Hydrophobic surface: 287.291  Hydrophilic surface: 111.516
 
 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.