MMsINC Database Search


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

MMsINC code: MMs03109539

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O

SMILES:

FC(F)(F)c1ccccc1-c1cc2c(ncnc2NCCNC(=O)C)cc1

InChI:

InChI=1/C19H17F3N4O/c1-12(27)23-8-9-24-18-15-10-13(6-7-17(15)25-11-26-18)14-4-2-3-5-16(14)19(20,21)22/h2-7,10-11H,8-9H2,1H3,(H,23,27)(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3039 kcal/mol

Physical Properties
Molecular Weight: 374.366 g/mol	logS: -5.905	SlogP: 4.1751	Reactive groups: 0

Topological Properties
Globularity: 0.057523	Sterimol/B1: 3.50212	Sterimol/B2: 3.70566	Sterimol/B3: 4.44032
Sterimol/B4: 8.25577	Sterimol/L: 16.4745

Surface and Volume Properties
Accessible surface: 614.67	Positive charged surface: 356.568	Negative charged surface: 251.267	Volume: 328
Hydrophobic surface: 405.068	Hydrophilic surface: 209.602

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.