MMsINC Database Search


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MMsINC code: MMs00960387

Type: Neutral
Formula: C₁₆H₁₂BrF₃N₄

SMILES:

Brc1c(n(nc1C)-c1nc(cc(n1)C(F)(F)F)-c1ccccc1)C

InChI:

InChI=1/C16H12BrF3N4/c1-9-14(17)10(2)24(23-9)15-21-12(11-6-4-3-5-7-11)8-13(22-15)16(18,19)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.796 kcal/mol

Physical Properties
Molecular Weight: 397.198 g/mol	logS: -6.36521	SlogP: 5.03894	Reactive groups: 0

Topological Properties
Globularity: 0.0133323	Sterimol/B1: 2.19181	Sterimol/B2: 2.51415	Sterimol/B3: 2.81239
Sterimol/B4: 9.13064	Sterimol/L: 15.8165

Surface and Volume Properties
Accessible surface: 563.125	Positive charged surface: 223.905	Negative charged surface: 333.936	Volume: 302.5
Hydrophobic surface: 417.849	Hydrophilic surface: 145.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.