MMsINC Database Search


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MMsINC code: MMs00006873

Type: Neutral
Formula: C₇H₈ClN

SMILES:

Clc1cc(ccc1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1086 kcal/mol

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

Topological Properties
Globularity: 0.019462	Sterimol/B1: 2.10275	Sterimol/B2: 2.51217	Sterimol/B3: 3.75618
Sterimol/B4: 4.60619	Sterimol/L: 9.58358

Surface and Volume Properties
Accessible surface: 315.345	Positive charged surface: 162.827	Negative charged surface: 152.518	Volume: 135.5
Hydrophobic surface: 260.83	Hydrophilic surface: 54.515

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.