MMsINC Database Search


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

MMsINC code: MMs02763180

Type: Neutral
Formula: C₁₆H₉IN₂

SMILES:

Ic1cc(ccc1)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C16H9IN2/c17-16-3-1-2-13(9-16)8-15(11-19)14-6-4-12(10-18)5-7-14/h1-9H/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4189 kcal/mol

Physical Properties
Molecular Weight: 356.166 g/mol	logS: -5.36157	SlogP: 4.22707	Reactive groups: 0

Topological Properties
Globularity: 0.0820759	Sterimol/B1: 2.68212	Sterimol/B2: 3.7	Sterimol/B3: 3.79245
Sterimol/B4: 6.63488	Sterimol/L: 16.2713

Surface and Volume Properties
Accessible surface: 515.324	Positive charged surface: 205.834	Negative charged surface: 309.49	Volume: 270.25
Hydrophobic surface: 385.216	Hydrophilic surface: 130.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.