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ALFAAESAR-ZINC00167016

MMsINC code: MMs00020612

Type: Neutral
Formula: C₇H₇Cl₂N

SMILES:

Clc1cc(cc(Cl)c1)CN

InChI:

InChI=1/C7H7Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0476 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.046 g/mol	logS: -2.51838	SlogP: 2.7185	Reactive groups: 0

Topological Properties
Globularity: 0.0794911	Sterimol/B1: 2.44397	Sterimol/B2: 2.95128	Sterimol/B3: 3.43966
Sterimol/B4: 6.04186	Sterimol/L: 9.76996

Surface and Volume Properties
Accessible surface: 345.136	Positive charged surface: 148.781	Negative charged surface: 196.355	Volume: 150.875
Hydrophobic surface: 272.788	Hydrophilic surface: 72.348

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00020613
ALFAAESAR-ZINC00167016