MMsINC Database Search


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

MMsINC code: MMs02096488

Type: Neutral
Formula: C₁₄H₉BrClF₃N₂O

SMILES:

Brc1cc(NC(=O)Cc2ncc(cc2Cl)C(F)(F)F)ccc1

InChI:

InChI=1/C14H9BrClF3N2O/c15-9-2-1-3-10(5-9)21-13(22)6-12-11(16)4-8(7-20-12)14(17,18)19/h1-5,7H,6H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7805 kcal/mol

Physical Properties
Molecular Weight: 393.59 g/mol	logS: -5.19235	SlogP: 5.00897	Reactive groups: 0

Topological Properties
Globularity: 0.0614364	Sterimol/B1: 2.55713	Sterimol/B2: 3.39766	Sterimol/B3: 3.90112
Sterimol/B4: 6.22873	Sterimol/L: 17.0405

Surface and Volume Properties
Accessible surface: 548.169	Positive charged surface: 196.448	Negative charged surface: 351.721	Volume: 280.25
Hydrophobic surface: 398.855	Hydrophilic surface: 149.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.