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ASINEX-ZINC00101275

 MMsINC code: MMs00074961
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)Cn1c2c(nc1CC)cccc2
InChI:   InChI=1/C11H12N2O2/c1-2-10-12-8-5-3-4-6-9(8)13(10)7-11(14)15/h3-6H,2,7H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=20.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.88849  SlogP: 1.94967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103911  Sterimol/B1: 2.52524  Sterimol/B2: 2.57241  Sterimol/B3: 3.64556
  Sterimol/B4: 6.33273  Sterimol/L: 11.6051 
 
 Surface and Volume Properties
  Accessible surface: 403.814  Positive charged surface: 249.795  Negative charged surface: 154.019  Volume: 197
  Hydrophobic surface: 277.794  Hydrophilic surface: 126.02
 
 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


MMs00074962
ASINEX-ZINC00101275