MMsINC Database Search


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MMsINC code: MMs00004969

Type: Neutral
Formula: C₇H₅ClF₃N

SMILES:

Clc1ccc(cc1N)C(F)(F)F

InChI:

InChI=1/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5839 kcal/mol

Physical Properties
Molecular Weight: 195.571 g/mol	logS: -2.8966	SlogP: 3.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0359572	Sterimol/B1: 2.63752	Sterimol/B2: 2.63861	Sterimol/B3: 3.04595
Sterimol/B4: 4.89405	Sterimol/L: 10.0605

Surface and Volume Properties
Accessible surface: 328.256	Positive charged surface: 106.707	Negative charged surface: 221.549	Volume: 142.75
Hydrophobic surface: 172.064	Hydrophilic surface: 156.192

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.