MMsINC Database Search


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MMsINC code: MMs02346965

Type: Neutral
Formula: C₈H₆ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)N)C(F)(F)F

InChI:

InChI=1/C8H6ClF3N2O/c9-5-2-1-4(8(10,11)12)3-6(5)14-7(13)15/h1-3H,(H3,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2242 kcal/mol

Physical Properties
Molecular Weight: 238.596 g/mol	logS: -3.32502	SlogP: 3.1609	Reactive groups: 0

Topological Properties
Globularity: 0.0301823	Sterimol/B1: 2.40341	Sterimol/B2: 2.86472	Sterimol/B3: 4.52679
Sterimol/B4: 4.81519	Sterimol/L: 11.1385

Surface and Volume Properties
Accessible surface: 378.296	Positive charged surface: 139.202	Negative charged surface: 239.094	Volume: 173.375
Hydrophobic surface: 158.435	Hydrophilic surface: 219.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.