MMsINC Database Search


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

MMsINC code: MMs00180310

Type: Neutral
Formula: C₁₇H₁₆F₂N₃+

SMILES:

Fc1ccccc1CNc1[nH+]cc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C17H15F2N3/c1-22-16(12-6-8-14(18)9-7-12)11-21-17(22)20-10-13-4-2-3-5-15(13)19/h2-9,11H,10H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5321 kcal/mol

Physical Properties
Molecular Weight: 300.332 g/mol	logS: -5.00996	SlogP: 4.0221	Reactive groups: 0

Topological Properties
Globularity: 0.060227	Sterimol/B1: 2.55897	Sterimol/B2: 2.55943	Sterimol/B3: 4.7385
Sterimol/B4: 5.34142	Sterimol/L: 17.6238

Surface and Volume Properties
Accessible surface: 551.529	Positive charged surface: 348.417	Negative charged surface: 203.112	Volume: 283.75
Hydrophobic surface: 469.616	Hydrophilic surface: 81.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00180311
ASINEX-ZINC00819104