MMsINC Database Search


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MMsINC code: MMs02113032

Type: Neutral
Formula: C₂₀H₁₀F₆N₂O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(Oc2cc(ccc2)C(F)(F)F)c(cc1)C#N

InChI:

InChI=1/C20H10F6N2O/c21-19(22,23)14-4-1-3-12(9-14)17-8-7-13(11-27)18(28-17)29-16-6-2-5-15(10-16)20(24,25)26/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.989 kcal/mol

Physical Properties
Molecular Weight: 408.301 g/mol	logS: -7.07992	SlogP: 7.07318	Reactive groups: 0

Topological Properties
Globularity: 0.0277477	Sterimol/B1: 3.02709	Sterimol/B2: 3.23153	Sterimol/B3: 5.25403
Sterimol/B4: 8.07165	Sterimol/L: 15.1008

Surface and Volume Properties
Accessible surface: 571.345	Positive charged surface: 186.798	Negative charged surface: 379.701	Volume: 322.375
Hydrophobic surface: 284.68	Hydrophilic surface: 286.665

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.