MMsINC Database Search


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MMsINC code: MMs00135963

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C16H11F3N2O/c1-10-20-13-8-4-2-6-11(13)15(22)21(10)14-9-5-3-7-12(14)16(17,18)19/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2993 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -4.97323	SlogP: 4.7272	Reactive groups: 0

Topological Properties
Globularity: 0.16493	Sterimol/B1: 2.43969	Sterimol/B2: 4.08271	Sterimol/B3: 4.67829
Sterimol/B4: 6.6021	Sterimol/L: 14.1446

Surface and Volume Properties
Accessible surface: 468.464	Positive charged surface: 219.115	Negative charged surface: 249.349	Volume: 259.5
Hydrophobic surface: 360.682	Hydrophilic surface: 107.782

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.