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ALFAAESAR-ZINC02575001

MMsINC code: MMs00024050

Type: Tautomer
Formula: C₇H₇ClFN

SMILES:

Clc1cccc(CN)c1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2295 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: 0.0689811	Sterimol/B1: 2.54578	Sterimol/B2: 2.69254	Sterimol/B3: 2.85942
Sterimol/B4: 5.9836	Sterimol/L: 9.77592

Surface and Volume Properties
Accessible surface: 322.34	Positive charged surface: 160.8	Negative charged surface: 161.54	Volume: 139.625
Hydrophobic surface: 250.746	Hydrophilic surface: 71.594

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

search links for this molecule:

Parent related molecule:

MMs00024049
ALFAAESAR-ZINC02575001