MMsINC Database Search


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MMsINC code: MMs02812409

Type: Neutral
Formula: C₁₀H₈IN

SMILES:

Ic1ccccc1-n1cccc1

InChI:

InChI=1/C10H8IN/c11-9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.624 kcal/mol

Physical Properties
Molecular Weight: 269.085 g/mol	logS: -2.53749	SlogP: 3.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0586773	Sterimol/B1: 2.4028	Sterimol/B2: 2.40985	Sterimol/B3: 3.51085
Sterimol/B4: 6.38446	Sterimol/L: 11.1827

Surface and Volume Properties
Accessible surface: 371.273	Positive charged surface: 153.33	Negative charged surface: 217.942	Volume: 184.875
Hydrophobic surface: 345.607	Hydrophilic surface: 25.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.