MMsINC Database Search


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MMsINC code: MMs03217381

Type: Neutral
Formula: C₈H₈ClN

SMILES:

Clc1ccc(N2CC2)cc1

InChI:

InChI=1/C8H8ClN/c9-7-1-3-8(4-2-7)10-5-6-10/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8916 kcal/mol

Physical Properties
Molecular Weight: 153.612 g/mol	logS: -2.19542	SlogP: 2.16	Reactive groups: 1

Topological Properties
Globularity: 0.0503356	Sterimol/B1: 2.33665	Sterimol/B2: 2.46325	Sterimol/B3: 3.14796
Sterimol/B4: 4.96988	Sterimol/L: 10.9849

Surface and Volume Properties
Accessible surface: 328.716	Positive charged surface: 151.084	Negative charged surface: 177.631	Volume: 146.5
Hydrophobic surface: 318.166	Hydrophilic surface: 10.55

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

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Ions/Tautomers related molecules: no related molecules available.