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PUBCHEM-ZINC03748180

MMsINC code: MMs03068706

Type: Ionized
Formula: C12H11N2O2-
SMILES:   O=C([O-])c1[nH]nc(c1)-c1cc(ccc1C)C
InChI:   InChI=1/C12H12N2O2/c1-7-3-4-8(2)9(5-7)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.232 g/mol  logS: -3.54671  SlogP: 1.05704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524255  Sterimol/B1: 2.21334  Sterimol/B2: 2.77812  Sterimol/B3: 3.25534
  Sterimol/B4: 7.13757  Sterimol/L: 13.1153 
 
 Surface and Volume Properties
  Accessible surface: 426.104  Positive charged surface: 227.92  Negative charged surface: 198.184  Volume: 204.875
  Hydrophobic surface: 278.879  Hydrophilic surface: 147.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03068705
PUBCHEM-ZINC03748180