MMsINC Database Search


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

MMsINC code: MMs03917272

Type: Neutral
Formula: C₁₂H₉IN₂

SMILES:

Ic1cc(ccc1)\C=N/c1ncccc1

InChI:

InChI=1/C12H9IN2/c13-11-5-3-4-10(8-11)9-15-12-6-1-2-7-14-12/h1-9H/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0429 kcal/mol

Physical Properties
Molecular Weight: 308.122 g/mol	logS: -3.35426	SlogP: 3.4368	Reactive groups: 0

Topological Properties
Globularity: 0.155446	Sterimol/B1: 2.67426	Sterimol/B2: 3.70457	Sterimol/B3: 4.57401
Sterimol/B4: 4.91272	Sterimol/L: 12.8696

Surface and Volume Properties
Accessible surface: 428.701	Positive charged surface: 209.823	Negative charged surface: 218.878	Volume: 219.25
Hydrophobic surface: 376.706	Hydrophilic surface: 51.995

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.