MMsINC Database Search


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MMsINC code: MMs00043258

Type: Neutral
Formula: C₁₀H₇F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1NC(=O)C)C#N

InChI:

InChI=1/C10H7F3N2O/c1-6(16)15-9-3-2-7(5-14)4-8(9)10(11,12)13/h2-4H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7387 kcal/mol

Physical Properties
Molecular Weight: 228.173 g/mol	logS: -3.00181	SlogP: 2.84698	Reactive groups: 0

Topological Properties
Globularity: 0.0335838	Sterimol/B1: 2.61854	Sterimol/B2: 2.65044	Sterimol/B3: 3.76558
Sterimol/B4: 5.16889	Sterimol/L: 12.9455

Surface and Volume Properties
Accessible surface: 398.412	Positive charged surface: 163.094	Negative charged surface: 235.318	Volume: 184
Hydrophobic surface: 185.93	Hydrophilic surface: 212.482

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.