MMsINC Database Search


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MMsINC code: MMs01446718

Type: Neutral
Formula: C₁₄H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1nn(cc1)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C14H12F3N3O2/c1-9(21)10-3-2-4-11(7-10)18-13(22)8-20-6-5-12(19-20)14(15,16)17/h2-7H,8H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9655 kcal/mol

Physical Properties
Molecular Weight: 311.263 g/mol	logS: -3.2331	SlogP: 3.3211	Reactive groups: 0

Topological Properties
Globularity: 0.0311706	Sterimol/B1: 2.50326	Sterimol/B2: 2.73734	Sterimol/B3: 3.25591
Sterimol/B4: 7.30457	Sterimol/L: 14.081

Surface and Volume Properties
Accessible surface: 532.972	Positive charged surface: 249.627	Negative charged surface: 283.344	Volume: 261.125
Hydrophobic surface: 311.877	Hydrophilic surface: 221.095

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.