MMsINC Database Search


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MMsINC code: MMs03801423

Type: Neutral
Formula: C₁₁H₆ClF₃N₂O₃

SMILES:

Clc1cc2c(NC(OC2(OCC#N)C(F)(F)F)=O)cc1

InChI:

InChI=1/C11H6ClF3N2O3/c12-6-1-2-8-7(5-6)10(11(13,14)15,19-4-3-16)20-9(18)17-8/h1-2,5H,4H2,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7609 kcal/mol

Physical Properties
Molecular Weight: 306.627 g/mol	logS: -4.17944	SlogP: 3.88878	Reactive groups: 0

Topological Properties
Globularity: 0.313859	Sterimol/B1: 3.06977	Sterimol/B2: 4.3582	Sterimol/B3: 4.42364
Sterimol/B4: 6.72769	Sterimol/L: 11.455

Surface and Volume Properties
Accessible surface: 442.16	Positive charged surface: 153.601	Negative charged surface: 288.559	Volume: 219.875
Hydrophobic surface: 179.828	Hydrophilic surface: 262.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.