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ASINEX-ZINC00249124

 MMsINC code: MMs00099143
Type: Neutral
Formula: C8H12N2O2
SMILES:   OC(=O)CC(n1ccnc1C)C
InChI:   InChI=1/C8H12N2O2/c1-6(5-8(11)12)10-4-3-9-7(10)2/h3-4,6H,5H2,1-2H3,(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=7.32373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.08037  SlogP: 1.32272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221343  Sterimol/B1: 1.969  Sterimol/B2: 3.09727  Sterimol/B3: 4.04374
  Sterimol/B4: 5.94263  Sterimol/L: 10.7927 
 
 Surface and Volume Properties
  Accessible surface: 366.282  Positive charged surface: 244.033  Negative charged surface: 122.25  Volume: 166.5
  Hydrophobic surface: 223.325  Hydrophilic surface: 142.957
 
 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


MMs00099144
ASINEX-ZINC00249124