MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02605331

Type: Neutral
Formula: C₁₂H₇I₂N

SMILES:

Ic1cc2c3cc(I)ccc3[nH]c2cc1

InChI:

InChI=1/C12H7I2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8452 kcal/mol

Physical Properties
Molecular Weight: 419.003 g/mol	logS: -5.5045	SlogP: 4.5303	Reactive groups: 0

Topological Properties
Globularity: 1.29041e-07	Sterimol/B1: 2.35804	Sterimol/B2: 2.35922	Sterimol/B3: 3.76899
Sterimol/B4: 5.20586	Sterimol/L: 13.6729

Surface and Volume Properties
Accessible surface: 455.469	Positive charged surface: 130.618	Negative charged surface: 313.127	Volume: 235
Hydrophobic surface: 432.561	Hydrophilic surface: 22.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.