MMsINC Database Search


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

MMsINC code: MMs03708891

Type: Neutral
Formula: C₁₉H₁₆F₃N₆+

SMILES:

FC(F)(F)c1c2c([n+]([nH]c2C)-c2nc(cc(n2)C)C)nc(c1)-c1cccnc1

InChI:

InChI=1/C19H15F3N6/c1-10-7-11(2)25-18(24-10)28-17-16(12(3)27-28)14(19(20,21)22)8-15(26-17)13-5-4-6-23-9-13/h4-9H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.635 kcal/mol

Physical Properties
Molecular Weight: 385.373 g/mol	logS: -5.97836	SlogP: 3.94716	Reactive groups: 0

Topological Properties
Globularity: 0.014985	Sterimol/B1: 2.63734	Sterimol/B2: 2.63901	Sterimol/B3: 3.0018
Sterimol/B4: 10.0265	Sterimol/L: 14.7572

Surface and Volume Properties
Accessible surface: 597.926	Positive charged surface: 339.137	Negative charged surface: 247.387	Volume: 335.75
Hydrophobic surface: 423.232	Hydrophilic surface: 174.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.