MMsINC Database Search


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

MMsINC code: MMs01185396

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₃

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C19H16F3N3O3/c1-2-25-15-7-6-12(18(27)28)9-14(15)24-16(25)10-23-17(26)11-4-3-5-13(8-11)19(20,21)22/h3-9H,2,10H2,1H3,(H,23,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6318 kcal/mol

Physical Properties
Molecular Weight: 391.349 g/mol	logS: -4.7976	SlogP: 4.5475	Reactive groups: 0

Topological Properties
Globularity: 0.080639	Sterimol/B1: 2.42016	Sterimol/B2: 2.42761	Sterimol/B3: 5.81945
Sterimol/B4: 6.93244	Sterimol/L: 19.1182

Surface and Volume Properties
Accessible surface: 616.648	Positive charged surface: 298.178	Negative charged surface: 318.47	Volume: 330.375
Hydrophobic surface: 324.74	Hydrophilic surface: 291.908

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01185397
COMGENEX-ZINC06690129