logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05664483

 MMsINC code: MMs02485174
Type: Neutral
Formula: C15H15I2N4+
SMILES:   Ic1ccc(cc1)C(=NNC(=[NH2+])NC)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)/p+1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=24.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.121 g/mol  logS: -5.83758  SlogP: 1.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777976  Sterimol/B1: 3.44292  Sterimol/B2: 3.60051  Sterimol/B3: 4.89897
  Sterimol/B4: 9.40523  Sterimol/L: 16.0489 
 
 Surface and Volume Properties
  Accessible surface: 615.773  Positive charged surface: 298.238  Negative charged surface: 317.535  Volume: 327.875
  Hydrophobic surface: 519.894  Hydrophilic surface: 95.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02485175
NCID-ZINC05664483