MMsINC Database Search


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

MMsINC code: MMs01720879

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccc(NC(=O)c2cccnc2N2CCCC2)cc1

InChI:

InChI=1/C17H16F3N3O/c18-17(19,20)12-5-7-13(8-6-12)22-16(24)14-4-3-9-21-15(14)23-10-1-2-11-23/h3-9H,1-2,10-11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.773 kcal/mol

Physical Properties
Molecular Weight: 335.329 g/mol	logS: -3.94433	SlogP: 4.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0511252	Sterimol/B1: 2.55508	Sterimol/B2: 2.8719	Sterimol/B3: 3.86994
Sterimol/B4: 8.31575	Sterimol/L: 15.1363

Surface and Volume Properties
Accessible surface: 553.367	Positive charged surface: 322.671	Negative charged surface: 230.696	Volume: 294.125
Hydrophobic surface: 406.365	Hydrophilic surface: 147.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.