MMsINC Database Search


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

MMsINC code: MMs01991598

Type: Neutral
Formula: C₂₀H₁₃F₃N₃O+

SMILES:

Fc1cccc(F)c1C(=O)Nc1[n+]2c([nH]c1-c1ccc(F)cc1)cccc2

InChI:

InChI=1/C20H12F3N3O/c21-13-9-7-12(8-10-13)18-19(26-11-2-1-6-16(26)24-18)25-20(27)17-14(22)4-3-5-15(17)23/h1-11H,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1863 kcal/mol

Physical Properties
Molecular Weight: 368.338 g/mol	logS: -7.14427	SlogP: 4.09	Reactive groups: 0

Topological Properties
Globularity: 0.0468937	Sterimol/B1: 2.727	Sterimol/B2: 3.06716	Sterimol/B3: 3.16725
Sterimol/B4: 11.2491	Sterimol/L: 14.3796

Surface and Volume Properties
Accessible surface: 563.452	Positive charged surface: 294.063	Negative charged surface: 269.389	Volume: 319.375
Hydrophobic surface: 471.458	Hydrophilic surface: 91.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.