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ASINEX-ZINC00513948

 MMsINC code: MMs00137706
Type: Neutral
Formula: C12H14N2O2
SMILES:   OC(=O)CCCc1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C12H14N2O2/c1-8-5-6-9-10(7-8)14-11(13-9)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -2.22488  SlogP: 2.27859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346436  Sterimol/B1: 2.51667  Sterimol/B2: 2.93069  Sterimol/B3: 3.26124
  Sterimol/B4: 5.55786  Sterimol/L: 15.3317 
 
 Surface and Volume Properties
  Accessible surface: 462.714  Positive charged surface: 300.671  Negative charged surface: 162.043  Volume: 214
  Hydrophobic surface: 318.324  Hydrophilic surface: 144.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00137707
ASINEX-ZINC00513948