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CHEMBRIDGE-ZINC00449279

 MMsINC code: MMs00618144
Type: Tautomer
Formula: C10H10INO2
SMILES:   Ic1cc(NC(=O)\C=C(\O)/C)ccc1
InChI:   InChI=1/C10H10INO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-6,13H,1H3,(H,12,14)/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.099 g/mol  logS: -2.76575  SlogP: 2.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563875  Sterimol/B1: 2.21195  Sterimol/B2: 4.26929  Sterimol/B3: 4.34751
  Sterimol/B4: 5.01983  Sterimol/L: 12.7839 
 
 Surface and Volume Properties
  Accessible surface: 431.61  Positive charged surface: 193.938  Negative charged surface: 237.673  Volume: 204.5
  Hydrophobic surface: 348.24  Hydrophilic surface: 83.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00618140
CHEMBRIDGE-ZINC00449279