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NCID-ZINC04886820

MMsINC code: MMs02412244

Type: Neutral
Formula: C4H9I2N
SMILES:   ICCNCCI
InChI:   InChI=1/C4H9I2N/c5-1-3-7-4-2-6/h7H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=6.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.931 g/mol  logS: -2.97402  SlogP: 1.446  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0844953  Sterimol/B1: 2.45358  Sterimol/B2: 2.5798  Sterimol/B3: 2.67961
  Sterimol/B4: 3.12301  Sterimol/L: 13.1749 
 
 Surface and Volume Properties
  Accessible surface: 371.993  Positive charged surface: 160.69  Negative charged surface: 211.303  Volume: 160.125
  Hydrophobic surface: 352.858  Hydrophilic surface: 19.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02412245
NCID-ZINC04886820