MMsINC Database Search


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

MMsINC code: MMs00576838

Type: Neutral
Formula: C₁₆H₁₆F₃N₉O

SMILES:

FC(F)(F)c1ccc(cc1)-c1nn(nn1)Cc1nc(nc(n1)NC(=O)C)N(C)C

InChI:

InChI=1/C16H16F3N9O/c1-9(29)20-14-21-12(22-15(23-14)27(2)3)8-28-25-13(24-26-28)10-4-6-11(7-5-10)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,21,22,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.32 kcal/mol

Physical Properties
Molecular Weight: 407.36 g/mol	logS: -4.97706	SlogP: 2.1945	Reactive groups: 0

Topological Properties
Globularity: 0.0789721	Sterimol/B1: 2.50501	Sterimol/B2: 2.7876	Sterimol/B3: 5.60104
Sterimol/B4: 9.73751	Sterimol/L: 17.8782

Surface and Volume Properties
Accessible surface: 667.124	Positive charged surface: 405.469	Negative charged surface: 261.655	Volume: 338.375
Hydrophobic surface: 399.378	Hydrophilic surface: 267.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.