MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00598415

Type: Neutral
Formula: C₁₃H₈BrF₂NO

SMILES:

Brc1ccccc1C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C13H8BrF2NO/c14-10-4-2-1-3-9(10)13(18)17-12-6-5-8(15)7-11(12)16/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.123 kcal/mol

Physical Properties
Molecular Weight: 312.113 g/mol	logS: -5.03522	SlogP: 3.9796	Reactive groups: 0

Topological Properties
Globularity: 0.0154069	Sterimol/B1: 2.31086	Sterimol/B2: 2.67739	Sterimol/B3: 3.10459
Sterimol/B4: 6.46562	Sterimol/L: 14.5203

Surface and Volume Properties
Accessible surface: 454.042	Positive charged surface: 182.122	Negative charged surface: 271.92	Volume: 231.5
Hydrophobic surface: 433.461	Hydrophilic surface: 20.581

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.