MMsINC Database Search


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MMsINC code: MMs02611022

Type: Neutral
Formula: C₂₂H₁₆F₃N₅

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCc2ccncc2)c1)-c1ncccc1

InChI:

InChI=1/C22H16F3N5/c23-22(24,25)17-5-3-4-16(12-17)19-13-20(28-14-15-7-10-26-11-8-15)30-21(29-19)18-6-1-2-9-27-18/h1-13H,14H2,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1895 kcal/mol

Physical Properties
Molecular Weight: 407.399 g/mol	logS: -5.75327	SlogP: 5.8094	Reactive groups: 0

Topological Properties
Globularity: 0.038952	Sterimol/B1: 2.53244	Sterimol/B2: 3.57726	Sterimol/B3: 3.6677
Sterimol/B4: 12.073	Sterimol/L: 16.9816

Surface and Volume Properties
Accessible surface: 674.657	Positive charged surface: 377.238	Negative charged surface: 292.126	Volume: 362.5
Hydrophobic surface: 481.932	Hydrophilic surface: 192.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.