MMsINC Database Search


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MMsINC code: MMs02128359

Type: Neutral
Formula: C₁₅H₁₃F₃N₂O

SMILES:

FC(F)(F)c1ccncc1C(=O)Nc1ccccc1CC

InChI:

InChI=1/C15H13F3N2O/c1-2-10-5-3-4-6-13(10)20-14(21)11-9-19-8-7-12(11)15(16,17)18/h3-9H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4334 kcal/mol

Physical Properties
Molecular Weight: 294.276 g/mol	logS: -3.82897	SlogP: 4.22657	Reactive groups: 0

Topological Properties
Globularity: 0.0414172	Sterimol/B1: 2.25733	Sterimol/B2: 2.5233	Sterimol/B3: 3.4337
Sterimol/B4: 7.51055	Sterimol/L: 13.3324

Surface and Volume Properties
Accessible surface: 481.506	Positive charged surface: 260.645	Negative charged surface: 220.86	Volume: 255
Hydrophobic surface: 342.865	Hydrophilic surface: 138.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.