MMsINC Database Search


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MMsINC code: MMs00448583

Type: Neutral
Formula: C₁₀H₇F₃N₂O

SMILES:

FC(F)(F)C1=CC(=O)Nc2c1ccc(N)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6101 kcal/mol

Physical Properties
Molecular Weight: 228.173 g/mol	logS: -3.02865	SlogP: 2.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0192953	Sterimol/B1: 2.51936	Sterimol/B2: 2.63828	Sterimol/B3: 2.63887
Sterimol/B4: 6.22953	Sterimol/L: 11.114

Surface and Volume Properties
Accessible surface: 371.603	Positive charged surface: 166.081	Negative charged surface: 205.521	Volume: 177.125
Hydrophobic surface: 142.305	Hydrophilic surface: 229.298

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.