MMsINC Database Search


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MMsINC code: MMs03588613

Type: Neutral
Formula: C₇H₇F₃N₂O₂

SMILES:

FC(F)(F)C(C(OC)=O)c1[nH]cnc1

InChI:

InChI=1/C7H7F3N2O2/c1-14-6(13)5(7(8,9)10)4-2-11-3-12-4/h2-3,5H,1H3,(H,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5537 kcal/mol

Physical Properties
Molecular Weight: 208.139 g/mol	logS: -1.54277	SlogP: 1.6485	Reactive groups: 1

Topological Properties
Globularity: 0.145729	Sterimol/B1: 2.52279	Sterimol/B2: 3.0854	Sterimol/B3: 3.39605
Sterimol/B4: 5.095	Sterimol/L: 11.4235

Surface and Volume Properties
Accessible surface: 358.323	Positive charged surface: 230.777	Negative charged surface: 127.545	Volume: 157
Hydrophobic surface: 197.034	Hydrophilic surface: 161.289

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.