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ALFAAESAR-ZINC02382090

MMsINC code: MMs00022944

Type: Tautomer
Formula: C₇H₇ClFN

SMILES:

Clc1cc(CN)c(F)cc1

InChI:

InChI=1/C7H7ClFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.721 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.591 g/mol	logS: -2.07907	SlogP: 2.2042	Reactive groups: 0

Topological Properties
Globularity: 0.0734289	Sterimol/B1: 2.7189	Sterimol/B2: 2.79727	Sterimol/B3: 3.57141
Sterimol/B4: 4.68887	Sterimol/L: 9.78801

Surface and Volume Properties
Accessible surface: 324.197	Positive charged surface: 160.49	Negative charged surface: 163.707	Volume: 138.5
Hydrophobic surface: 252.631	Hydrophilic surface: 71.566

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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Parent related molecule:

MMs00022943
ALFAAESAR-ZINC02382090