MMsINC Database Search


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MMsINC code: MMs01328171

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC(C)(C)C)=O)ccc1

InChI:

InChI=1/C19H20F3N3O3/c1-18(2,3)25-15(26)11-28-17(27)14-8-5-9-23-16(14)24-13-7-4-6-12(10-13)19(20,21)22/h4-10H,11H2,1-3H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.729 kcal/mol

Physical Properties
Molecular Weight: 395.381 g/mol	logS: -4.6508	SlogP: 4.227	Reactive groups: 0

Topological Properties
Globularity: 0.0302906	Sterimol/B1: 2.19331	Sterimol/B2: 4.9214	Sterimol/B3: 5.35799
Sterimol/B4: 6.37702	Sterimol/L: 19.1153

Surface and Volume Properties
Accessible surface: 656.75	Positive charged surface: 374.991	Negative charged surface: 281.76	Volume: 347.875
Hydrophobic surface: 420.583	Hydrophilic surface: 236.167

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.