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PUBCHEM-ZINC06014774

 MMsINC code: MMs03488957
Type: Neutral
Formula: C16H11I2N5O
SMILES:   Ic1cc(I)cc(\C=C(\C#N)/c2[nH]nc(N)c2C#N)c1OCC=C
InChI:   InChI=1/C16H11I2N5O/c1-2-3-24-15-9(5-11(17)6-13(15)18)4-10(7-19)14-12(8-20)16(21)23-22-14/h2,4-6H,1,3H2,(H3,21,22,23)/b10-4-

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Potential Energy
Epot(MMFF94)=84.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.106 g/mol  logS: -5.5208  SlogP: 3.70177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131428  Sterimol/B1: 3.27954  Sterimol/B2: 4.42441  Sterimol/B3: 4.99609
  Sterimol/B4: 7.8113  Sterimol/L: 14.0964 
 
 Surface and Volume Properties
  Accessible surface: 595.354  Positive charged surface: 223.732  Negative charged surface: 371.622  Volume: 341.5
  Hydrophobic surface: 299.609  Hydrophilic surface: 295.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.