MMsINC Database Search


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

MMsINC code: MMs02640294

Type: Neutral
Formula: C₁₈H₁₃F₄N₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)C(F)(F)F)NCc1ccccc1

InChI:

InChI=1/C18H13F4N3/c19-14-8-6-13(7-9-14)15-10-16(18(20,21)22)25-17(24-15)23-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6843 kcal/mol

Physical Properties
Molecular Weight: 347.315 g/mol	logS: -6.35347	SlogP: 5.4915	Reactive groups: 0

Topological Properties
Globularity: 0.0454517	Sterimol/B1: 3.61719	Sterimol/B2: 3.6181	Sterimol/B3: 4.0106
Sterimol/B4: 7.45249	Sterimol/L: 16.7087

Surface and Volume Properties
Accessible surface: 581.827	Positive charged surface: 262.794	Negative charged surface: 313.908	Volume: 297.875
Hydrophobic surface: 425.789	Hydrophilic surface: 156.038

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.