MMsINC Database Search


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MMsINC code: MMs03540101

Type: Neutral
Formula: C₁₂H₅F₆NO₂

SMILES:

FC(F)(F)c1cc2nc(cc(c2cc1)C(O)=O)C(F)(F)F

InChI:

InChI=1/C12H5F6NO2/c13-11(14,15)5-1-2-6-7(10(20)21)4-9(12(16,17)18)19-8(6)3-5/h1-4H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8772 kcal/mol

Physical Properties
Molecular Weight: 309.165 g/mol	logS: -4.20884	SlogP: 4.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0264546	Sterimol/B1: 2.62149	Sterimol/B2: 2.8136	Sterimol/B3: 3.8784
Sterimol/B4: 6.20401	Sterimol/L: 12.013

Surface and Volume Properties
Accessible surface: 438.046	Positive charged surface: 127.423	Negative charged surface: 305.087	Volume: 211.375
Hydrophobic surface: 124.442	Hydrophilic surface: 313.604

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03540102
PUBCHEM-ZINC06093933