MMsINC Database Search


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MMsINC code: MMs02611040

Type: Neutral
Formula: C₂₀H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N(CC)CC)c1)-c1ccncc1

InChI:

InChI=1/C20H19F3N4/c1-3-27(4-2)18-13-17(15-6-5-7-16(12-15)20(21,22)23)25-19(26-18)14-8-10-24-11-9-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7201 kcal/mol

Physical Properties
Molecular Weight: 372.394 g/mol	logS: -6.06008	SlogP: 5.3821	Reactive groups: 0

Topological Properties
Globularity: 0.0449453	Sterimol/B1: 2.08284	Sterimol/B2: 2.55689	Sterimol/B3: 4.50573
Sterimol/B4: 11.1241	Sterimol/L: 15.4762

Surface and Volume Properties
Accessible surface: 611.611	Positive charged surface: 340.353	Negative charged surface: 260.471	Volume: 342.875
Hydrophobic surface: 411.203	Hydrophilic surface: 200.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.