MMsINC Database Search


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

MMsINC code: MMs01780077

Type: Neutral
Formula: C₁₇H₁₆F₃N₅O₃

SMILES:

FC(F)(F)C(=O)Nc1cc2nc3NC(=O)N(CCCC)C(=O)c3nc2cc1C

InChI:

InChI=1/C17H16F3N5O3/c1-3-4-5-25-14(26)12-13(24-16(25)28)22-11-7-9(8(2)6-10(11)21-12)23-15(27)17(18,19)20/h6-7H,3-5H2,1-2H3,(H,23,27)(H,22,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7454 kcal/mol

Physical Properties
Molecular Weight: 395.341 g/mol	logS: -4.08504	SlogP: 3.64672	Reactive groups: 0

Topological Properties
Globularity: 0.0263862	Sterimol/B1: 2.17329	Sterimol/B2: 4.31331	Sterimol/B3: 4.5106
Sterimol/B4: 5.04545	Sterimol/L: 19.5917

Surface and Volume Properties
Accessible surface: 617.573	Positive charged surface: 330.594	Negative charged surface: 286.978	Volume: 320.875
Hydrophobic surface: 286.676	Hydrophilic surface: 330.897

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.