MMsINC Database Search


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

MMsINC code: MMs02111234

Type: Neutral
Formula: C₂₀H₁₂F₃N₃O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1C(=O)NCc1ncccc1

InChI:

InChI=1/C20H12F3N3O3/c21-20(22,23)17-14(18(28)25-10-11-5-3-4-8-24-11)9-13-16(27)12-6-1-2-7-15(12)29-19(13)26-17/h1-9H,10H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.12 kcal/mol

Physical Properties
Molecular Weight: 399.328 g/mol	logS: -5.07804	SlogP: 4.34	Reactive groups: 0

Topological Properties
Globularity: 0.033893	Sterimol/B1: 2.42631	Sterimol/B2: 3.33592	Sterimol/B3: 4.10086
Sterimol/B4: 9.01669	Sterimol/L: 17.1879

Surface and Volume Properties
Accessible surface: 615.875	Positive charged surface: 316.099	Negative charged surface: 299.776	Volume: 327.5
Hydrophobic surface: 412.783	Hydrophilic surface: 203.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.