MMsINC Database Search


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

MMsINC code: MMs02173743

Type: Neutral
Formula: C₁₁H₈ClN

SMILES:

ClC=1c2c(CCC=1C#N)cccc2

InChI:

InChI=1/C11H8ClN/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6535 kcal/mol

Physical Properties
Molecular Weight: 189.645 g/mol	logS: -3.46129	SlogP: 3.10625	Reactive groups: 0

Topological Properties
Globularity: 0.0464018	Sterimol/B1: 2.92651	Sterimol/B2: 2.93907	Sterimol/B3: 3.69396
Sterimol/B4: 5.33067	Sterimol/L: 11.7787

Surface and Volume Properties
Accessible surface: 372.833	Positive charged surface: 176.994	Negative charged surface: 195.839	Volume: 178.375
Hydrophobic surface: 301.405	Hydrophilic surface: 71.428

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