MMsINC Database Search


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MMsINC code: MMs00251091

Type: Neutral
Formula: C₁₉H₁₅F₃N₆O

SMILES:

FC(F)(F)C(=O)N(CC=1c2n(nnn2)-c2c(C=1)cccc2C)Cc1cccnc1

InChI:

InChI=1/C19H15F3N6O/c1-12-4-2-6-14-8-15(17-24-25-26-28(17)16(12)14)11-27(18(29)19(20,21)22)10-13-5-3-7-23-9-13/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.029 kcal/mol

Physical Properties
Molecular Weight: 400.364 g/mol	logS: -3.31632	SlogP: 3.49712	Reactive groups: 0

Topological Properties
Globularity: 0.0541725	Sterimol/B1: 2.78434	Sterimol/B2: 3.02122	Sterimol/B3: 3.6183
Sterimol/B4: 8.01516	Sterimol/L: 16.483

Surface and Volume Properties
Accessible surface: 575.784	Positive charged surface: 283.063	Negative charged surface: 259.214	Volume: 333.125
Hydrophobic surface: 418.996	Hydrophilic surface: 156.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.