MMsINC Database Search


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MMsINC code: MMs00004204

Type: Neutral
Formula: C₇H₅ClF₃N

SMILES:

Clc1cc(C(F)(F)F)c(N)cc1

InChI:

InChI=1/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)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)=38.7466 kcal/mol

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

Topological Properties
Globularity: 0.0435691	Sterimol/B1: 2.63722	Sterimol/B2: 2.6399	Sterimol/B3: 3.37134
Sterimol/B4: 4.64366	Sterimol/L: 9.3996

Surface and Volume Properties
Accessible surface: 329.048	Positive charged surface: 105.556	Negative charged surface: 223.492	Volume: 145.375
Hydrophobic surface: 185.412	Hydrophilic surface: 143.636

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.