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PUBCHEM-ZINC00874588

 MMsINC code: MMs02740530
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)C(n1c2c(nc1CC)cccc2)C
InChI:   InChI=1/C12H14N2O2/c1-3-11-13-9-6-4-5-7-10(9)14(11)8(2)12(15)16/h4-8H,3H2,1-2H3,(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=27.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.2157  SlogP: 2.33977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188249  Sterimol/B1: 2.60775  Sterimol/B2: 2.87087  Sterimol/B3: 4.6283
  Sterimol/B4: 6.74318  Sterimol/L: 11.6319 
 
 Surface and Volume Properties
  Accessible surface: 422.183  Positive charged surface: 261.702  Negative charged surface: 160.481  Volume: 213.25
  Hydrophobic surface: 280.534  Hydrophilic surface: 141.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02740531
PUBCHEM-ZINC00874588