MMsINC Database Search


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

MMsINC code: MMs00805226

Type: Ionized
Formula: C₁₂H₁₇F₃N₃O+

SMILES:

FC(F)(F)c1ccc(nc1)NCC[NH+]1CCOCC1

InChI:

InChI=1/C12H16F3N3O/c13-12(14,15)10-1-2-11(17-9-10)16-3-4-18-5-7-19-8-6-18/h1-2,9H,3-8H2,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1438 kcal/mol

Physical Properties
Molecular Weight: 276.282 g/mol	logS: -1.45599	SlogP: 0.7389	Reactive groups: 0

Topological Properties
Globularity: 0.0350156	Sterimol/B1: 2.7619	Sterimol/B2: 2.87836	Sterimol/B3: 3.59383
Sterimol/B4: 4.53718	Sterimol/L: 16.1699

Surface and Volume Properties
Accessible surface: 493.869	Positive charged surface: 333.875	Negative charged surface: 159.994	Volume: 245.125
Hydrophobic surface: 309.172	Hydrophilic surface: 184.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00805225
CHEMBRIDGE-ZINC04866129