MMsINC Database Search


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MMsINC code: MMs03003483

Type: Neutral
Formula: C₈H₅F₅N₂O

SMILES:

FC(F)(C(=O)Nc1ncccc1)C(F)(F)F

InChI:

InChI=1/C8H5F5N2O/c9-7(10,8(11,12)13)6(16)15-5-3-1-2-4-14-5/h1-4H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2358 kcal/mol

Physical Properties
Molecular Weight: 240.131 g/mol	logS: -2.42642	SlogP: 3.0575	Reactive groups: 1

Topological Properties
Globularity: 0.0323758	Sterimol/B1: 2.99929	Sterimol/B2: 3.05118	Sterimol/B3: 3.12234
Sterimol/B4: 4.75526	Sterimol/L: 12.5538

Surface and Volume Properties
Accessible surface: 376.715	Positive charged surface: 142.413	Negative charged surface: 234.302	Volume: 168.25
Hydrophobic surface: 167.668	Hydrophilic surface: 209.047

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.