MMsINC Database Search


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MMsINC code: MMs00631217

Type: Neutral
Formula: C₁₄H₁₀BrF₂NO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1OC(F)F

InChI:

InChI=1/C14H10BrF2NO2/c15-10-7-5-9(6-8-10)13(19)18-11-3-1-2-4-12(11)20-14(16)17/h1-8,14H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2459 kcal/mol

Physical Properties
Molecular Weight: 342.139 g/mol	logS: -4.57951	SlogP: 4.7227	Reactive groups: 0

Topological Properties
Globularity: 0.0202661	Sterimol/B1: 2.19025	Sterimol/B2: 2.54026	Sterimol/B3: 3.32164
Sterimol/B4: 7.39231	Sterimol/L: 15.3673

Surface and Volume Properties
Accessible surface: 504.19	Positive charged surface: 206.938	Negative charged surface: 297.252	Volume: 257.75
Hydrophobic surface: 388.708	Hydrophilic surface: 115.482

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

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Ions/Tautomers related molecules: no related molecules available.