MMsINC Database Search


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MMsINC code: MMs02105139

Type: Neutral
Formula: C₁₉H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)c1cc([nH]c1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H14F3N3O2/c20-19(21,22)15-5-1-4-13(7-15)17(26)14-8-16(24-11-14)18(27)25-10-12-3-2-6-23-9-12/h1-9,11,24H,10H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1189 kcal/mol

Physical Properties
Molecular Weight: 373.334 g/mol	logS: -3.76627	SlogP: 4.1674	Reactive groups: 0

Topological Properties
Globularity: 0.02909	Sterimol/B1: 2.48599	Sterimol/B2: 2.72373	Sterimol/B3: 4.40312
Sterimol/B4: 6.56546	Sterimol/L: 19.2691

Surface and Volume Properties
Accessible surface: 613.809	Positive charged surface: 302.598	Negative charged surface: 311.211	Volume: 319.875
Hydrophobic surface: 360.37	Hydrophilic surface: 253.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.