MMsINC Database Search


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MMsINC code: MMs02103604

Type: Neutral
Formula: C₁₇H₂₀F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(Oc2ccc(cc2)C(C)(C)C)c1)N(C)C

InChI:

InChI=1/C17H20F3N3O/c1-16(2,3)11-6-8-12(9-7-11)24-14-10-13(17(18,19)20)21-15(22-14)23(4)5/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6644 kcal/mol

Physical Properties
Molecular Weight: 339.361 g/mol	logS: -6.13991	SlogP: 4.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0766756	Sterimol/B1: 2.54044	Sterimol/B2: 4.12032	Sterimol/B3: 4.69201
Sterimol/B4: 5.74953	Sterimol/L: 15.8603

Surface and Volume Properties
Accessible surface: 570.194	Positive charged surface: 352.607	Negative charged surface: 217.587	Volume: 312.75
Hydrophobic surface: 393.295	Hydrophilic surface: 176.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.