MMsINC Database Search


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MMsINC code: MMs02140868

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O

SMILES:

FC(F)(F)c1ccccc1NNC(=O)CCc1ccccc1

InChI:

InChI=1/C16H15F3N2O/c17-16(18,19)13-8-4-5-9-14(13)20-21-15(22)11-10-12-6-2-1-3-7-12/h1-9,20H,10-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5117 kcal/mol

Physical Properties
Molecular Weight: 308.303 g/mol	logS: -4.0521	SlogP: 4.09277	Reactive groups: 0

Topological Properties
Globularity: 0.0419354	Sterimol/B1: 3.61696	Sterimol/B2: 3.62178	Sterimol/B3: 4.11414
Sterimol/B4: 4.72282	Sterimol/L: 17.1142

Surface and Volume Properties
Accessible surface: 545.338	Positive charged surface: 254.41	Negative charged surface: 290.928	Volume: 274.75
Hydrophobic surface: 400.253	Hydrophilic surface: 145.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.