MMsINC Database Search


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

MMsINC code: MMs00055160

Type: Neutral
Formula: C₁₁H₁₄F₃N₂+

SMILES:

FC(F)(F)c1ccccc1N1CC[NH2+]CC1

InChI:

InChI=1/C11H13F3N2/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4,15H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3974 kcal/mol

Physical Properties
Molecular Weight: 231.241 g/mol	logS: -2.26023	SlogP: 1.4003	Reactive groups: 0

Topological Properties
Globularity: 0.185247	Sterimol/B1: 3.59107	Sterimol/B2: 3.59566	Sterimol/B3: 3.75968
Sterimol/B4: 5.01286	Sterimol/L: 11.7665

Surface and Volume Properties
Accessible surface: 396.806	Positive charged surface: 263.253	Negative charged surface: 133.553	Volume: 208.25
Hydrophobic surface: 261.815	Hydrophilic surface: 134.991

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

MMs00055161
APOLLO-ZINC02577051