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MMsINC code: MMs01308010

Type: Tautomer
Formula: C₁₉H₁₉F₃N₄

SMILES:

FC(F)(F)c1c2c(nc(N3CCCCC3)c1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C19H19F3N4/c1-13-17-15(19(20,21)22)12-16(25-10-6-3-7-11-25)23-18(17)26(24-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.836 kcal/mol

Physical Properties
Molecular Weight: 360.383 g/mol	logS: -5.72715	SlogP: 5.04952	Reactive groups: 0

Topological Properties
Globularity: 0.0626803	Sterimol/B1: 3.06659	Sterimol/B2: 3.08667	Sterimol/B3: 3.13439
Sterimol/B4: 10.1399	Sterimol/L: 13.3228

Surface and Volume Properties
Accessible surface: 571.248	Positive charged surface: 323.852	Negative charged surface: 242.894	Volume: 323.5
Hydrophobic surface: 457.796	Hydrophilic surface: 113.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01308009
ENAMINE-ZINC03212044