MMsINC Database Search


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

MMsINC code: MMs00573925

Type: Neutral
Formula: C₂₂H₁₃F₄N₃

SMILES:

Fc1cc(ccc1)-c1nc(nc(c1)-c1ccc(cc1)C(F)(F)F)-c1ccncc1

InChI:

InChI=1/C22H13F4N3/c23-18-3-1-2-16(12-18)20-13-19(14-4-6-17(7-5-14)22(24,25)26)28-21(29-20)15-8-10-27-11-9-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1229 kcal/mol

Physical Properties
Molecular Weight: 395.359 g/mol	logS: -7.85715	SlogP: 6.342	Reactive groups: 0

Topological Properties
Globularity: 0.00469701	Sterimol/B1: 2.15643	Sterimol/B2: 2.81492	Sterimol/B3: 4.34849
Sterimol/B4: 10.2663	Sterimol/L: 15.8557

Surface and Volume Properties
Accessible surface: 613.366	Positive charged surface: 260.584	Negative charged surface: 336.174	Volume: 339.75
Hydrophobic surface: 466.423	Hydrophilic surface: 146.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.