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COMBIBLOCK-ZINC02559887

 MMsINC code: MMs01120305
Type: Neutral
Formula: C8H8N2O3
SMILES:   OC(=O)c1cc(ncc1)NC(=O)C
InChI:   InChI=1/C8H8N2O3/c1-5(11)10-7-4-6(8(12)13)2-3-9-7/h2-4H,1H3,(H,12,13)(H,9,10,11)

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Potential Energy
Epot(MMFF94)=18.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -0.61685  SlogP: 0.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00901864  Sterimol/B1: 2.37309  Sterimol/B2: 2.3733  Sterimol/B3: 3.5688
  Sterimol/B4: 4.90943  Sterimol/L: 12.8817 
 
 Surface and Volume Properties
  Accessible surface: 361.987  Positive charged surface: 232.206  Negative charged surface: 129.782  Volume: 160.125
  Hydrophobic surface: 198.421  Hydrophilic surface: 163.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01120306
COMBIBLOCK-ZINC02559887