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NCID-ZINC01732279

 MMsINC code: MMs02355043
Type: Neutral
Formula: C7H5ClINO2
SMILES:   Ic1cc(C(O)=O)c(N)c(Cl)c1
InChI:   InChI=1/C7H5ClINO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.479 g/mol  logS: -2.80097  SlogP: 2.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000698774  Sterimol/B1: 2.35597  Sterimol/B2: 2.36003  Sterimol/B3: 4.0089
  Sterimol/B4: 6.08151  Sterimol/L: 10.0158 
 
 Surface and Volume Properties
  Accessible surface: 370.743  Positive charged surface: 130.952  Negative charged surface: 239.791  Volume: 172.875
  Hydrophobic surface: 240.757  Hydrophilic surface: 129.986
 
 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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Ions/Tautomers related molecules


MMs02355044
NCID-ZINC01732279