MMsINC Database Search


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MMsINC code: MMs00007875

Type: Neutral
Formula: C₇H₈ClN

SMILES:

Clc1ccc(cc1N)C

InChI:

InChI=1/C7H8ClN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1812 kcal/mol

Physical Properties
Molecular Weight: 141.601 g/mol	logS: -2.31397	SlogP: 2.23062	Reactive groups: 0

Topological Properties
Globularity: 0.0223938	Sterimol/B1: 2.10247	Sterimol/B2: 2.51209	Sterimol/B3: 2.9703
Sterimol/B4: 4.96194	Sterimol/L: 9.79262

Surface and Volume Properties
Accessible surface: 315.516	Positive charged surface: 162.394	Negative charged surface: 153.122	Volume: 135.25
Hydrophobic surface: 261.968	Hydrophilic surface: 53.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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.