MMsINC Database Search


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MMsINC code: MMs02146279

Type: Neutral
Formula: C₁₃H₁₀F₃N₃

SMILES:

FC(F)(F)c1nc(nc-2c1CCc1c-2cccc1)N

InChI:

InChI=1/C13H10F3N3/c14-13(15,16)11-9-6-5-7-3-1-2-4-8(7)10(9)18-12(17)19-11/h1-4H,5-6H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8823 kcal/mol

Physical Properties
Molecular Weight: 265.238 g/mol	logS: -4.74736	SlogP: 3.15464	Reactive groups: 0

Topological Properties
Globularity: 0.0407935	Sterimol/B1: 2.79253	Sterimol/B2: 3.10613	Sterimol/B3: 4.58335
Sterimol/B4: 4.93803	Sterimol/L: 12.6407

Surface and Volume Properties
Accessible surface: 437.176	Positive charged surface: 225.543	Negative charged surface: 206.911	Volume: 218.875
Hydrophobic surface: 235.408	Hydrophilic surface: 201.768

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.