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PUBCHEM-ZINC00559596

 MMsINC code: MMs02702976
Type: Tautomer
Formula: C10H10INO2
SMILES:   Ic1ccc(N/C(/O)=C/C(=O)C)cc1
InChI:   InChI=1/C10H10INO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-6,12,14H,1H3/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.099 g/mol  logS: -2.74743  SlogP: 2.6915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0282284  Sterimol/B1: 2.59695  Sterimol/B2: 2.62438  Sterimol/B3: 3.70226
  Sterimol/B4: 3.92933  Sterimol/L: 15.2191 
 
 Surface and Volume Properties
  Accessible surface: 435.236  Positive charged surface: 198.238  Negative charged surface: 236.997  Volume: 207.25
  Hydrophobic surface: 355.397  Hydrophilic surface: 79.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02702974
PUBCHEM-ZINC00559596