MMsINC Database Search


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MMsINC code: MMs03331399

Type: Neutral
Formula: C₁₄H₁₁F₃N₂O₂

SMILES:

FC(F)(F)Oc1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C14H11F3N2O2/c15-14(16,17)21-12-6-4-10(5-7-12)13(20)19-9-11-3-1-2-8-18-11/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.37 kcal/mol

Physical Properties
Molecular Weight: 296.248 g/mol	logS: -3.38302	SlogP: 3.5965	Reactive groups: 0

Topological Properties
Globularity: 0.0495419	Sterimol/B1: 2.40934	Sterimol/B2: 2.94164	Sterimol/B3: 4.80094
Sterimol/B4: 5.69404	Sterimol/L: 15.586

Surface and Volume Properties
Accessible surface: 504.851	Positive charged surface: 245.455	Negative charged surface: 259.396	Volume: 245.875
Hydrophobic surface: 328.292	Hydrophilic surface: 176.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.