MMsINC Database Search


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MMsINC code: MMs01210303

Type: Ionized
Formula: C₁₆H₁₈F₃N₄O+

SMILES:

FC(F)(F)c1n(ncc1C(=O)N1CC[NH+](CC1)C)-c1ccccc1

InChI:

InChI=1/C16H17F3N4O/c1-21-7-9-22(10-8-21)15(24)13-11-20-23(14(13)16(17,18)19)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5199 kcal/mol

Physical Properties
Molecular Weight: 339.341 g/mol	logS: -2.81074	SlogP: 1.1731	Reactive groups: 0

Topological Properties
Globularity: 0.0900528	Sterimol/B1: 2.10503	Sterimol/B2: 3.8532	Sterimol/B3: 4.33085
Sterimol/B4: 5.66892	Sterimol/L: 16.7915

Surface and Volume Properties
Accessible surface: 540.361	Positive charged surface: 345.895	Negative charged surface: 194.467	Volume: 300.125
Hydrophobic surface: 381.104	Hydrophilic surface: 159.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01210302
COMGENEX-ZINC06800985