MMsINC Database Search


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MMsINC code: MMs00538402

Type: Neutral
Formula: C₁₄H₁₄F₃N₃O₃

SMILES:

FC(F)(F)C1(NC(=O)N(CCc2ccccc2)C1=O)NC(=O)C

InChI:

InChI=1/C14H14F3N3O3/c1-9(21)18-13(14(15,16)17)11(22)20(12(23)19-13)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,18,21)(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3643 kcal/mol

Physical Properties
Molecular Weight: 329.278 g/mol	logS: -3.18274	SlogP: 1.59547	Reactive groups: 1

Topological Properties
Globularity: 0.0854349	Sterimol/B1: 2.33147	Sterimol/B2: 2.37447	Sterimol/B3: 4.62307
Sterimol/B4: 6.94942	Sterimol/L: 15.2081

Surface and Volume Properties
Accessible surface: 522.297	Positive charged surface: 264.095	Negative charged surface: 258.202	Volume: 270.25
Hydrophobic surface: 322.194	Hydrophilic surface: 200.103

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.