MMsINC Database Search


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MMsINC code: MMs00190838

Type: Neutral
Formula: C₁₉H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccc(cc2)C=C(C#N)C#N)ccc1

InChI:

InChI=1/C19H12F3N3O2/c20-19(21,22)15-2-1-3-16(9-15)25-18(26)12-27-17-6-4-13(5-7-17)8-14(10-23)11-24/h1-9H,12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.594 kcal/mol

Physical Properties
Molecular Weight: 371.318 g/mol	logS: -5.73195	SlogP: 4.46497	Reactive groups: 0

Topological Properties
Globularity: 0.0234096	Sterimol/B1: 2.8507	Sterimol/B2: 3.48812	Sterimol/B3: 4.25695
Sterimol/B4: 5.97723	Sterimol/L: 20.6183

Surface and Volume Properties
Accessible surface: 618.61	Positive charged surface: 272.775	Negative charged surface: 345.835	Volume: 318.875
Hydrophobic surface: 320.193	Hydrophilic surface: 298.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.