MMsINC Database Search


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MMsINC code: MMs03911835

Type: Neutral
Formula: C₇H₇F₃N₂O₂

SMILES:

FC(F)(F)C(OC(=O)C)c1nc[nH]c1

InChI:

InChI=1/C7H7F3N2O2/c1-4(13)14-6(7(8,9)10)5-2-11-3-12-5/h2-3,6H,1H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5742 kcal/mol

Physical Properties
Molecular Weight: 208.139 g/mol	logS: -1.6141	SlogP: 2.0916	Reactive groups: 0

Topological Properties
Globularity: 0.0767236	Sterimol/B1: 2.48446	Sterimol/B2: 3.06937	Sterimol/B3: 3.2664
Sterimol/B4: 5.38659	Sterimol/L: 11.822

Surface and Volume Properties
Accessible surface: 366.423	Positive charged surface: 197.049	Negative charged surface: 169.374	Volume: 156.625
Hydrophobic surface: 180.678	Hydrophilic surface: 185.745

Pharmacophoric Properties
Hydrogen bond donors: 2	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.