MMsINC Database Search


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MMsINC code: MMs02103573

Type: Neutral
Formula: C₁₄H₉F₅N₂O₂

SMILES:

FC(F)(F)c1cc(OC(F)(F)C(=O)Nc2cccnc2)ccc1

InChI:

InChI=1/C14H9F5N2O2/c15-13(16,17)9-3-1-5-11(7-9)23-14(18,19)12(22)21-10-4-2-6-20-8-10/h1-8H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.028 kcal/mol

Physical Properties
Molecular Weight: 332.228 g/mol	logS: -3.9894	SlogP: 4.4421	Reactive groups: 0

Topological Properties
Globularity: 0.0164983	Sterimol/B1: 2.52438	Sterimol/B2: 2.65266	Sterimol/B3: 3.17209
Sterimol/B4: 5.75076	Sterimol/L: 17.1909

Surface and Volume Properties
Accessible surface: 511.007	Positive charged surface: 229.063	Negative charged surface: 281.944	Volume: 254.25
Hydrophobic surface: 293.909	Hydrophilic surface: 217.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.