MMsINC Database Search


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MMsINC code: MMs02138769

Type: Neutral
Formula: C₁₁H₆F₆N₂O

SMILES:

FC(F)(F)c1cc(cc(NC(=O)CC#N)c1)C(F)(F)F

InChI:

InChI=1/C11H6F6N2O/c12-10(13,14)6-3-7(11(15,16)17)5-8(4-6)19-9(20)1-2-18/h3-5H,1H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.465 kcal/mol

Physical Properties
Molecular Weight: 296.17 g/mol	logS: -3.95936	SlogP: 4.19938	Reactive groups: 0

Topological Properties
Globularity: 0.0475947	Sterimol/B1: 2.75131	Sterimol/B2: 2.89551	Sterimol/B3: 4.5352
Sterimol/B4: 4.98581	Sterimol/L: 13.3167

Surface and Volume Properties
Accessible surface: 451.092	Positive charged surface: 146.865	Negative charged surface: 304.227	Volume: 211
Hydrophobic surface: 119.17	Hydrophilic surface: 331.922

Pharmacophoric Properties
Hydrogen bond donors: 1	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.