MMsINC Database Search


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MMsINC code: MMs02166941

Type: Neutral
Formula: C₁₇H₁₇F₃N₄O₂

SMILES:

FC(F)(F)c1nc(C)c(cc1)C(=O)Nc1cccnc1N1CCOCC1

InChI:

InChI=1/C17H17F3N4O2/c1-11-12(4-5-14(22-11)17(18,19)20)16(25)23-13-3-2-6-21-15(13)24-7-9-26-10-8-24/h2-6H,7-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.796 kcal/mol

Physical Properties
Molecular Weight: 366.343 g/mol	logS: -2.8916	SlogP: 3.20422	Reactive groups: 0

Topological Properties
Globularity: 0.0518157	Sterimol/B1: 3.12449	Sterimol/B2: 3.63379	Sterimol/B3: 3.63859
Sterimol/B4: 7.27021	Sterimol/L: 14.8977

Surface and Volume Properties
Accessible surface: 574.239	Positive charged surface: 357.292	Negative charged surface: 216.948	Volume: 312.875
Hydrophobic surface: 407.993	Hydrophilic surface: 166.246

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.