MMsINC Database Search


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MMsINC code: MMs00669682

Type: Neutral
Formula: C₁₆H₉BrF₃NO

SMILES:

Brc1c2c(ccc1Oc1ncc(cc1)C(F)(F)F)cccc2

InChI:

InChI=1/C16H9BrF3NO/c17-15-12-4-2-1-3-10(12)5-7-13(15)22-14-8-6-11(9-21-14)16(18,19)20/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8791 kcal/mol

Physical Properties
Molecular Weight: 368.152 g/mol	logS: -6.24553	SlogP: 6.1199	Reactive groups: 0

Topological Properties
Globularity: 0.106053	Sterimol/B1: 3.29159	Sterimol/B2: 3.357	Sterimol/B3: 5.10425
Sterimol/B4: 5.17152	Sterimol/L: 15.1612

Surface and Volume Properties
Accessible surface: 511.702	Positive charged surface: 195.938	Negative charged surface: 305.494	Volume: 271.5
Hydrophobic surface: 402.696	Hydrophilic surface: 109.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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.