MMsINC Database Search


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MMsINC code: MMs00508514

Type: Neutral
Formula: C₁₉H₁₉F₃N₆O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(n2)NCc2ccccc2)N(C)C)cc1

InChI:

InChI=1/C19H19F3N6O/c1-28(2)18-26-16(23-12-13-6-4-3-5-7-13)25-17(27-18)24-14-8-10-15(11-9-14)29-19(20,21)22/h3-11H,12H2,1-2H3,(H2,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.67058 kcal/mol

Physical Properties
Molecular Weight: 404.396 g/mol	logS: -6.55684	SlogP: 4.8782	Reactive groups: 0

Topological Properties
Globularity: 0.0768938	Sterimol/B1: 3.19918	Sterimol/B2: 4.06517	Sterimol/B3: 5.69765
Sterimol/B4: 8.60949	Sterimol/L: 15.9708

Surface and Volume Properties
Accessible surface: 661.538	Positive charged surface: 412.952	Negative charged surface: 248.586	Volume: 357.125
Hydrophobic surface: 464.156	Hydrophilic surface: 197.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.