MMsINC Database Search


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MMsINC code: MMs00528444

Type: Neutral
Formula: C₁₀H₇F₃N₂O

SMILES:

FC(F)(F)C(=O)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C10H7F3N2O/c11-10(12,13)8(16)5-9-14-6-3-1-2-4-7(6)15-9/h1-4H,5H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4559 kcal/mol

Physical Properties
Molecular Weight: 228.173 g/mol	logS: -3.08577	SlogP: 2.65667	Reactive groups: 1

Topological Properties
Globularity: 0.0395913	Sterimol/B1: 2.56352	Sterimol/B2: 3.38021	Sterimol/B3: 3.40826
Sterimol/B4: 4.38739	Sterimol/L: 12.6667

Surface and Volume Properties
Accessible surface: 403.009	Positive charged surface: 175.802	Negative charged surface: 227.207	Volume: 181.875
Hydrophobic surface: 219.277	Hydrophilic surface: 183.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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.