MMsINC Database Search


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MMsINC code: MMs01210302

Type: Neutral
Formula: C₁₆H₁₇F₃N₄O

SMILES:

FC(F)(F)c1n(ncc1C(=O)N1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4891 kcal/mol

Physical Properties
Molecular Weight: 338.333 g/mol	logS: -2.83513	SlogP: 2.5902	Reactive groups: 0

Topological Properties
Globularity: 0.0715059	Sterimol/B1: 2.49942	Sterimol/B2: 3.01157	Sterimol/B3: 5.1933
Sterimol/B4: 5.59645	Sterimol/L: 16.5914

Surface and Volume Properties
Accessible surface: 538.172	Positive charged surface: 344.854	Negative charged surface: 193.318	Volume: 293.75
Hydrophobic surface: 418.594	Hydrophilic surface: 119.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01210303
COMGENEX-ZINC06800985