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NCID-ZINC06040764

 MMsINC code: MMs02519078
Type: Neutral
Formula: C14H9ClI2N2O2
SMILES:   Ic1cc(I)cc(C(=O)N\N=C\c2ccc(Cl)cc2)c1O
InChI:   InChI=1/C14H9ClI2N2O2/c15-9-3-1-8(2-4-9)7-18-19-14(21)11-5-10(16)6-12(17)13(11)20/h1-7,20H,(H,19,21)/b18-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.499 g/mol  logS: -5.89353  SlogP: 4.0187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116718  Sterimol/B1: 2.38281  Sterimol/B2: 2.52941  Sterimol/B3: 4.6451
  Sterimol/B4: 5.82248  Sterimol/L: 18.6967 
 
 Surface and Volume Properties
  Accessible surface: 590.284  Positive charged surface: 196.152  Negative charged surface: 394.132  Volume: 307.875
  Hydrophobic surface: 487.471  Hydrophilic surface: 102.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.