MMsINC Database Search


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MMsINC code: MMs02163302

Type: Neutral
Formula: C₁₃H₁₉F₃N₄O

SMILES:

FC(F)(F)c1ccc(nc1)NCCNC(=O)NCCCC

InChI:

InChI=1/C13H19F3N4O/c1-2-3-6-18-12(21)19-8-7-17-11-5-4-10(9-20-11)13(14,15)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,20)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.41923 kcal/mol

Physical Properties
Molecular Weight: 304.316 g/mol	logS: -2.349	SlogP: 2.9231	Reactive groups: 1

Topological Properties
Globularity: 0.0103889	Sterimol/B1: 2.3758	Sterimol/B2: 2.7897	Sterimol/B3: 2.81475
Sterimol/B4: 4.81936	Sterimol/L: 20.7897

Surface and Volume Properties
Accessible surface: 574.533	Positive charged surface: 367.719	Negative charged surface: 206.814	Volume: 273.25
Hydrophobic surface: 326.463	Hydrophilic surface: 248.07

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.