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ENAMINE-ZINC04219059

 MMsINC code: MMs01536142
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)CCc1cn(nc1)-c1ccccc1
InChI:   InChI=1/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=32.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -1.45158  SlogP: 1.88947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355042  Sterimol/B1: 2.80264  Sterimol/B2: 3.15617  Sterimol/B3: 3.43225
  Sterimol/B4: 5.03089  Sterimol/L: 15.1343 
 
 Surface and Volume Properties
  Accessible surface: 441.862  Positive charged surface: 258.866  Negative charged surface: 182.995  Volume: 209.75
  Hydrophobic surface: 315.972  Hydrophilic surface: 125.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01536143
ENAMINE-ZINC04219059