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NCID-ZINC05664483

 MMsINC code: MMs02485175
Type: Tautomer
Formula: C15H14I2N4
SMILES:   Ic1ccc(cc1)C(=NNC(NC)=N)c1ccc(I)cc1
InChI:   InChI=1/C15H14I2N4/c1-19-15(18)21-20-14(10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9H,1H3,(H3,18,19,21)

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Potential Energy
Epot(MMFF94)=70.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.113 g/mol  logS: -5.86197  SlogP: 3.39197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357475  Sterimol/B1: 2.79672  Sterimol/B2: 2.93277  Sterimol/B3: 4.17636
  Sterimol/B4: 9.6193  Sterimol/L: 16.3876 
 
 Surface and Volume Properties
  Accessible surface: 598.682  Positive charged surface: 269.067  Negative charged surface: 329.615  Volume: 317.75
  Hydrophobic surface: 508.833  Hydrophilic surface: 89.849
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02485174
NCID-ZINC05664483