MMsINC Database Search


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MMsINC code: MMs00051625

Type: Neutral
Formula: C₁₄H₁₉F₃N₄+2

SMILES:

FC(F)(F)c1ccc[nH+]c1N1CC[NH+](CC1)CCCC#N

InChI:

InChI=1/C14H17F3N4/c15-14(16,17)12-4-3-6-19-13(12)21-10-8-20(9-11-21)7-2-1-5-18/h3-4,6H,1-2,7-11H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.133 kcal/mol

Physical Properties
Molecular Weight: 300.328 g/mol	logS: -1.88097	SlogP: 0.839684	Reactive groups: 0

Topological Properties
Globularity: 0.0837287	Sterimol/B1: 3.23296	Sterimol/B2: 3.64378	Sterimol/B3: 3.94508
Sterimol/B4: 4.8868	Sterimol/L: 17.2416

Surface and Volume Properties
Accessible surface: 510.516	Positive charged surface: 353.821	Negative charged surface: 156.695	Volume: 276.625
Hydrophobic surface: 288.751	Hydrophilic surface: 221.765

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

MMs00051627
APOLLO-ZINC02380616