MMsINC Database Search


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

MMsINC code: MMs00961195

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂

SMILES:

FC(F)(F)C1=Nc2c(N(CC(=O)NCc3ncccc3)C1=O)cccc2

InChI:

InChI=1/C17H13F3N4O2/c18-17(19,20)15-16(26)24(13-7-2-1-6-12(13)23-15)10-14(25)22-9-11-5-3-4-8-21-11/h1-8H,9-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7865 kcal/mol

Physical Properties
Molecular Weight: 362.311 g/mol	logS: -4.0037	SlogP: 3.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0379617	Sterimol/B1: 2.52812	Sterimol/B2: 2.98861	Sterimol/B3: 3.37927
Sterimol/B4: 8.26077	Sterimol/L: 16.5447

Surface and Volume Properties
Accessible surface: 577.793	Positive charged surface: 299.649	Negative charged surface: 278.144	Volume: 302.875
Hydrophobic surface: 370.219	Hydrophilic surface: 207.574

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.