MMsINC Database Search


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MMsINC code: MMs02680824

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O

SMILES:

FC(F)(F)c1ccccc1NCc1cc2c(nc1O)cc(cc2)C

InChI:

InChI=1/C18H15F3N2O/c1-11-6-7-12-9-13(17(24)23-16(12)8-11)10-22-15-5-3-2-4-14(15)18(19,20)21/h2-9,22H,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9504 kcal/mol

Physical Properties
Molecular Weight: 332.325 g/mol	logS: -5.01756	SlogP: 5.45762	Reactive groups: 0

Topological Properties
Globularity: 0.0680923	Sterimol/B1: 3.36227	Sterimol/B2: 3.91675	Sterimol/B3: 4.41133
Sterimol/B4: 4.50684	Sterimol/L: 17.2836

Surface and Volume Properties
Accessible surface: 549.224	Positive charged surface: 262.594	Negative charged surface: 281.319	Volume: 294.125
Hydrophobic surface: 386.432	Hydrophilic surface: 162.792

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

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Ions/Tautomers related molecules: no related molecules available.