MMsINC Database Search


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

MMsINC code: MMs00018172

Type: Neutral
Formula: C₁₀H₁₀IN₂+3

SMILES:

[I+]([n+]1ccccc1)[n+]1ccccc1

InChI:

InChI=1/C10H10IN2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H/q+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8138 kcal/mol

Physical Properties
Molecular Weight: 285.108 g/mol	logS: -1.45764	SlogP: -2.423	Reactive groups: 0

Topological Properties
Globularity: 0.0733497	Sterimol/B1: 2.11165	Sterimol/B2: 3.62201	Sterimol/B3: 3.62388
Sterimol/B4: 5.11801	Sterimol/L: 12.5436

Surface and Volume Properties
Accessible surface: 411.422	Positive charged surface: 293.458	Negative charged surface: 117.964	Volume: 198.875
Hydrophobic surface: 305.109	Hydrophilic surface: 106.313

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.