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MMsINC code: MMs01293467

Type: Tautomer
Formula: C₉H₆BrF₃N₂O

SMILES:

Br\C(=C\Nc1ncccc1)\C(=O)C(F)(F)F

InChI:

InChI=1/C9H6BrF3N2O/c10-6(8(16)9(11,12)13)5-15-7-3-1-2-4-14-7/h1-5H,(H,14,15)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9003 kcal/mol

Physical Properties
Molecular Weight: 295.058 g/mol	logS: -3.08045	SlogP: 3.39	Reactive groups: 1

Topological Properties
Globularity: 0.013686	Sterimol/B1: 2.33765	Sterimol/B2: 2.84836	Sterimol/B3: 3.5844
Sterimol/B4: 4.80735	Sterimol/L: 12.9621

Surface and Volume Properties
Accessible surface: 410.416	Positive charged surface: 144.7	Negative charged surface: 265.716	Volume: 198.875
Hydrophobic surface: 252.218	Hydrophilic surface: 158.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01293466
ENAMINE-ZINC03168527