MMsINC Database Search


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MMsINC code: MMs01478779

Type: Neutral
Formula: C₁₇H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccc(cc1)CN(C(=O)c1cc(ccc1)C#N)C

InChI:

InChI=1/C17H13F3N2O/c1-22(16(23)14-4-2-3-13(9-14)10-21)11-12-5-7-15(8-6-12)17(18,19)20/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6729 kcal/mol

Physical Properties
Molecular Weight: 318.298 g/mol	logS: -4.6004	SlogP: 4.42718	Reactive groups: 0

Topological Properties
Globularity: 0.0937914	Sterimol/B1: 2.37838	Sterimol/B2: 3.18297	Sterimol/B3: 4.43497
Sterimol/B4: 7.95351	Sterimol/L: 15.3025

Surface and Volume Properties
Accessible surface: 525.185	Positive charged surface: 249.284	Negative charged surface: 275.901	Volume: 282
Hydrophobic surface: 312.152	Hydrophilic surface: 213.033

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.