MMsINC Database Search


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MMsINC code: MMs00804427

Type: Tautomer
Formula: C₁₄H₁₄F₃N₂+

SMILES:

FC(F)(F)c1ccc([nH+]c1)NCCc1ccccc1

InChI:

InChI=1/C14H13F3N2/c15-14(16,17)12-6-7-13(19-10-12)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2462 kcal/mol

Physical Properties
Molecular Weight: 267.274 g/mol	logS: -3.09599	SlogP: 3.48557	Reactive groups: 0

Topological Properties
Globularity: 0.0576789	Sterimol/B1: 2.86467	Sterimol/B2: 3.64177	Sterimol/B3: 3.6481
Sterimol/B4: 4.68462	Sterimol/L: 16.1225

Surface and Volume Properties
Accessible surface: 491.098	Positive charged surface: 265.96	Negative charged surface: 225.138	Volume: 243.125
Hydrophobic surface: 320.908	Hydrophilic surface: 170.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00804426
CHEMBRIDGE-ZINC04858536