MMsINC Database Search


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MMsINC code: MMs00878328

Type: Neutral
Formula: C₁₄H₇BrF₄N₄

SMILES:

Brc1cn(nc1)-c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1

InChI:

InChI=1/C14H7BrF4N4/c15-9-6-20-23(7-9)13-21-11(5-12(22-13)14(17,18)19)8-1-3-10(16)4-2-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8195 kcal/mol

Physical Properties
Molecular Weight: 387.134 g/mol	logS: -6.03341	SlogP: 4.5612	Reactive groups: 0

Topological Properties
Globularity: 0.00805277	Sterimol/B1: 2.16551	Sterimol/B2: 2.81679	Sterimol/B3: 3.49635
Sterimol/B4: 7.48994	Sterimol/L: 16.1493

Surface and Volume Properties
Accessible surface: 533.51	Positive charged surface: 177.107	Negative charged surface: 350.867	Volume: 275.125
Hydrophobic surface: 367.318	Hydrophilic surface: 166.192

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.