MMsINC Database Search


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MMsINC code: MMs02611011

Type: Neutral
Formula: C₁₅H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NC2CC2)c1)C

InChI:

InChI=1/C15H14F3N3/c1-9-19-13(8-14(20-9)21-12-5-6-12)10-3-2-4-11(7-10)15(16,17)18/h2-4,7-8,12H,5-6H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5334 kcal/mol

Physical Properties
Molecular Weight: 293.292 g/mol	logS: -4.39186	SlogP: 4.35662	Reactive groups: 0

Topological Properties
Globularity: 0.029163	Sterimol/B1: 1.9837	Sterimol/B2: 2.58302	Sterimol/B3: 3.04947
Sterimol/B4: 9.30027	Sterimol/L: 14.8093

Surface and Volume Properties
Accessible surface: 525.841	Positive charged surface: 261.815	Negative charged surface: 258.634	Volume: 260.75
Hydrophobic surface: 314.29	Hydrophilic surface: 211.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.