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MMsINC code: MMs01675306

Type: Neutral
Formula: C₁₇H₁₃F₃N₇-

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)n(nc2C)CCc1nnn[n-]1

InChI:

InChI=1/C17H13F3N7/c1-10-15-12(17(18,19)20)9-13(11-5-3-2-4-6-11)21-16(15)27(24-10)8-7-14-22-25-26-23-14/h2-6,9H,7-8H2,1H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1921 kcal/mol

Physical Properties
Molecular Weight: 372.334 g/mol	logS: -4.94181	SlogP: 3.38829	Reactive groups: 0

Topological Properties
Globularity: 0.0442492	Sterimol/B1: 2.76883	Sterimol/B2: 2.82812	Sterimol/B3: 3.2323
Sterimol/B4: 10.979	Sterimol/L: 13.8996

Surface and Volume Properties
Accessible surface: 576.61	Positive charged surface: 239	Negative charged surface: 327.258	Volume: 313.375
Hydrophobic surface: 350.649	Hydrophilic surface: 225.961

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

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Ions/Tautomers related molecules

MMs01675307
ENAMINE-ZINC06566285