MMsINC Database Search


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

MMsINC code: MMs01393693

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₂

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16F3N3O2/c20-13-6-7-15(19(22)18(13)21)25-17(27)10-24-16(26)8-5-11-9-23-14-4-2-1-3-12(11)14/h1-4,6-7,9,23H,5,8,10H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8953 kcal/mol

Physical Properties
Molecular Weight: 375.35 g/mol	logS: -4.64567	SlogP: 3.27267	Reactive groups: 0

Topological Properties
Globularity: 0.0558317	Sterimol/B1: 2.32219	Sterimol/B2: 2.52762	Sterimol/B3: 5.42322
Sterimol/B4: 6.24718	Sterimol/L: 19.4966

Surface and Volume Properties
Accessible surface: 628.155	Positive charged surface: 343.382	Negative charged surface: 279.803	Volume: 324
Hydrophobic surface: 485.37	Hydrophilic surface: 142.785

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.