MMsINC Database Search


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MMsINC code: MMs01673030

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₂

SMILES:

FC(F)(F)CN(C(C)C1CC1)C(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C17H18F3N3O2/c1-11(12-6-7-12)23(9-17(18,19)20)15(24)8-22-10-21-14-5-3-2-4-13(14)16(22)25/h2-5,10-12H,6-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5588 kcal/mol

Physical Properties
Molecular Weight: 353.344 g/mol	logS: -4.08723	SlogP: 3.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0875982	Sterimol/B1: 2.22175	Sterimol/B2: 4.45036	Sterimol/B3: 4.98225
Sterimol/B4: 5.39322	Sterimol/L: 15.957

Surface and Volume Properties
Accessible surface: 561.532	Positive charged surface: 309.948	Negative charged surface: 251.584	Volume: 309.375
Hydrophobic surface: 343.88	Hydrophilic surface: 217.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.