MMsINC Database Search


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MMsINC code: MMs02893463

Type: Neutral
Formula: C₈H₅BrFN

SMILES:

Brc1c2[nH]ccc2c(F)cc1

InChI:

InChI=1/C8H5BrFN/c9-6-1-2-7(10)5-3-4-11-8(5)6/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8353 kcal/mol

Physical Properties
Molecular Weight: 214.037 g/mol	logS: -3.06015	SlogP: 3.0695	Reactive groups: 0

Topological Properties
Globularity: 1.85857e-07	Sterimol/B1: 2.16468	Sterimol/B2: 2.16732	Sterimol/B3: 3.50413
Sterimol/B4: 6.1843	Sterimol/L: 9.56212

Surface and Volume Properties
Accessible surface: 335.739	Positive charged surface: 119.997	Negative charged surface: 209.899	Volume: 153.875
Hydrophobic surface: 290.193	Hydrophilic surface: 45.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.