MMsINC Database Search


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MMsINC code: MMs00960386

Type: Neutral
Formula: C₁₄H₈BrF₃N₄

SMILES:

Brc1cn(nc1)-c1nc(cc(n1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C14H8BrF3N4/c15-10-7-19-22(8-10)13-20-11(9-4-2-1-3-5-9)6-12(21-13)14(16,17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1326 kcal/mol

Physical Properties
Molecular Weight: 369.144 g/mol	logS: -5.73843	SlogP: 4.4221	Reactive groups: 0

Topological Properties
Globularity: 0.00812722	Sterimol/B1: 2.16784	Sterimol/B2: 2.81413	Sterimol/B3: 3.72667
Sterimol/B4: 7.23472	Sterimol/L: 15.887

Surface and Volume Properties
Accessible surface: 533.855	Positive charged surface: 189.04	Negative charged surface: 339.279	Volume: 269.625
Hydrophobic surface: 368.438	Hydrophilic surface: 165.417

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.