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ASINEX-ZINC04535643

 MMsINC code: MMs00349301
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)c1ccc(NC(=O)C)cc1N
InChI:   InChI=1/C9H10N2O3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -1.28461  SlogP: 0.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168382  Sterimol/B1: 2.30216  Sterimol/B2: 2.53869  Sterimol/B3: 3.77609
  Sterimol/B4: 4.38696  Sterimol/L: 12.6436 
 
 Surface and Volume Properties
  Accessible surface: 381.619  Positive charged surface: 242.859  Negative charged surface: 138.76  Volume: 174.75
  Hydrophobic surface: 193.932  Hydrophilic surface: 187.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00349302
ASINEX-ZINC04535643