MMsINC Database Search


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MMsINC code: MMs01634916

Type: Neutral
Formula: C₁₉H₁₅F₂N₃O₂

SMILES:

FC(F)Oc1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15F2N3O2/c1-2-25-17-10-12(7-8-16(17)26-19(20)21)9-13(11-22)18-23-14-5-3-4-6-15(14)24-18/h3-10,19H,2H2,1H3,(H,23,24)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2785 kcal/mol

Physical Properties
Molecular Weight: 355.344 g/mol	logS: -4.78248	SlogP: 5.04708	Reactive groups: 0

Topological Properties
Globularity: 0.0260395	Sterimol/B1: 2.52103	Sterimol/B2: 3.05745	Sterimol/B3: 3.65221
Sterimol/B4: 8.5122	Sterimol/L: 17.6041

Surface and Volume Properties
Accessible surface: 612.596	Positive charged surface: 342.108	Negative charged surface: 270.488	Volume: 318.625
Hydrophobic surface: 405.768	Hydrophilic surface: 206.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.