MMsINC Database Search


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MMsINC code: MMs01828451

Type: Neutral
Formula: C₁₂H₁₁F₇N₂O

SMILES:

Fc1ccc(cc1)CNC(NC(=O)C)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C12H11F7N2O/c1-7(22)21-10(11(14,15)16,12(17,18)19)20-6-8-2-4-9(13)5-3-8/h2-5,20H,6H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.353 kcal/mol

Physical Properties
Molecular Weight: 332.219 g/mol	logS: -3.82223	SlogP: 3.9785	Reactive groups: 0

Topological Properties
Globularity: 0.181391	Sterimol/B1: 2.44431	Sterimol/B2: 3.36671	Sterimol/B3: 4.13022
Sterimol/B4: 6.8825	Sterimol/L: 13.3894

Surface and Volume Properties
Accessible surface: 474.37	Positive charged surface: 188.834	Negative charged surface: 285.537	Volume: 242
Hydrophobic surface: 281.459	Hydrophilic surface: 192.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.