MMsINC Database Search


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MMsINC code: MMs00047883

Type: Neutral
Formula: C₁₃H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1cccnc1N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C13H16F3N3O2/c1-2-21-12(20)19-8-6-18(7-9-19)11-10(13(14,15)16)4-3-5-17-11/h3-5H,2,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.919 kcal/mol

Physical Properties
Molecular Weight: 303.284 g/mol	logS: -2.04141	SlogP: 2.6904	Reactive groups: 0

Topological Properties
Globularity: 0.100569	Sterimol/B1: 2.61264	Sterimol/B2: 3.87025	Sterimol/B3: 4.78199
Sterimol/B4: 4.90453	Sterimol/L: 15.5764

Surface and Volume Properties
Accessible surface: 507.607	Positive charged surface: 340.754	Negative charged surface: 166.854	Volume: 259.25
Hydrophobic surface: 351.762	Hydrophilic surface: 155.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.