MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01677396

Type: Neutral
Formula: C₁₉H₁₆FN₃O₃

SMILES:

Fc1cc(CN2C(=O)C(NC2=O)(C)c2ccc(cc2)C#N)c(OC)cc1

InChI:

InChI=1/C19H16FN3O3/c1-19(14-5-3-12(10-21)4-6-14)17(24)23(18(25)22-19)11-13-9-15(20)7-8-16(13)26-2/h3-9H,11H2,1-2H3,(H,22,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4597 kcal/mol

Physical Properties
Molecular Weight: 353.353 g/mol	logS: -4.59379	SlogP: 3.25108	Reactive groups: 0

Topological Properties
Globularity: 0.0906109	Sterimol/B1: 2.04191	Sterimol/B2: 5.01065	Sterimol/B3: 5.0844
Sterimol/B4: 6.10281	Sterimol/L: 17.21

Surface and Volume Properties
Accessible surface: 574.151	Positive charged surface: 333.63	Negative charged surface: 240.521	Volume: 319.625
Hydrophobic surface: 407.325	Hydrophilic surface: 166.826

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.