MMsINC Database Search


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MMsINC code: MMs02664641

Type: Neutral
Formula: C₁₂H₆F₆N₂

SMILES:

FC(F)(F)c1nc(nc(c1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C12H6F6N2/c13-11(14,15)8-6-9(12(16,17)18)20-10(19-8)7-4-2-1-3-5-7/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9482 kcal/mol

Physical Properties
Molecular Weight: 292.182 g/mol	logS: -5.39234	SlogP: 4.8042	Reactive groups: 0

Topological Properties
Globularity: 0.0234711	Sterimol/B1: 2.69289	Sterimol/B2: 2.81358	Sterimol/B3: 4.96773
Sterimol/B4: 5.05082	Sterimol/L: 12.2339

Surface and Volume Properties
Accessible surface: 448.471	Positive charged surface: 131.63	Negative charged surface: 311.305	Volume: 214.375
Hydrophobic surface: 219.744	Hydrophilic surface: 228.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.