MMsINC Database Search


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MMsINC code: MMs00819416

Type: Neutral
Formula: C₁₄H₈BrF₄NO

SMILES:

Brc1ccc(cc1NC(=O)c1ccccc1F)C(F)(F)F

InChI:

InChI=1/C14H8BrF4NO/c15-10-6-5-8(14(17,18)19)7-12(10)20-13(21)9-3-1-2-4-11(9)16/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2426 kcal/mol

Physical Properties
Molecular Weight: 362.12 g/mol	logS: -5.79679	SlogP: 5.1708	Reactive groups: 0

Topological Properties
Globularity: 0.0201154	Sterimol/B1: 2.25506	Sterimol/B2: 3.1696	Sterimol/B3: 4.7309
Sterimol/B4: 5.14129	Sterimol/L: 14.3698

Surface and Volume Properties
Accessible surface: 494.428	Positive charged surface: 155.284	Negative charged surface: 339.143	Volume: 257.125
Hydrophobic surface: 365.004	Hydrophilic surface: 129.424

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.