MMsINC Database Search


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MMsINC code: MMs02914375

Type: Neutral
Formula: C₁₂H₁₁F₇N₂O

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C12H11F7N2O/c1-21(2)8-5-3-7(4-6-8)20-9(22)10(13,14)11(15,16)12(17,18)19/h3-6H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8928 kcal/mol

Physical Properties
Molecular Weight: 332.219 g/mol	logS: -4.00405	SlogP: 4.7837	Reactive groups: 1

Topological Properties
Globularity: 0.0317512	Sterimol/B1: 2.03778	Sterimol/B2: 3.20681	Sterimol/B3: 3.38278
Sterimol/B4: 5.74744	Sterimol/L: 15.6693

Surface and Volume Properties
Accessible surface: 488.836	Positive charged surface: 227.728	Negative charged surface: 261.108	Volume: 243.5
Hydrophobic surface: 259.733	Hydrophilic surface: 229.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.