MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01820908

Type: Neutral
Formula: C₁₆H₁₀F₆N₂O₂

SMILES:

FC(F)(F)C(=O)c1n2c(-c3n(C=C2)c(cc3C(=O)C(F)(F)F)C)cc1C

InChI:

InChI=1/C16H10F6N2O2/c1-7-5-10-12-9(13(25)15(17,18)19)6-8(2)23(12)3-4-24(10)11(7)14(26)16(20,21)22/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.055 kcal/mol

Physical Properties
Molecular Weight: 376.256 g/mol	logS: -4.01406	SlogP: 5.30204	Reactive groups: 0

Topological Properties
Globularity: 0.0423758	Sterimol/B1: 2.79838	Sterimol/B2: 2.97141	Sterimol/B3: 3.40138
Sterimol/B4: 7.35235	Sterimol/L: 13.218

Surface and Volume Properties
Accessible surface: 522.417	Positive charged surface: 162.853	Negative charged surface: 359.563	Volume: 281.75
Hydrophobic surface: 267.083	Hydrophilic surface: 255.334

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.