MMsINC Database Search


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MMsINC code: MMs01615767

Type: Neutral
Formula: C₁₄H₁₀BrF₂NO

SMILES:

Brc1cc(ccc1NC(=O)c1ccc(F)cc1F)C

InChI:

InChI=1/C14H10BrF2NO/c1-8-2-5-13(11(15)6-8)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9739 kcal/mol

Physical Properties
Molecular Weight: 326.14 g/mol	logS: -5.50914	SlogP: 4.28802	Reactive groups: 0

Topological Properties
Globularity: 0.0122726	Sterimol/B1: 2.48297	Sterimol/B2: 2.91795	Sterimol/B3: 3.70886
Sterimol/B4: 5.59605	Sterimol/L: 15.4385

Surface and Volume Properties
Accessible surface: 487.645	Positive charged surface: 202.155	Negative charged surface: 285.49	Volume: 249.25
Hydrophobic surface: 459.502	Hydrophilic surface: 28.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.