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MMsINC code: MMs01325036

Type: Tautomer
Formula: C₁₉H₁₉F₃N₄

SMILES:

FC(F)(F)c1c2c(nc(NC3CCCC3)c1)n(nc2C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7498 kcal/mol

Physical Properties
Molecular Weight: 360.383 g/mol	logS: -5.79797	SlogP: 5.41372	Reactive groups: 0

Topological Properties
Globularity: 0.0634651	Sterimol/B1: 2.0833	Sterimol/B2: 3.43792	Sterimol/B3: 3.57599
Sterimol/B4: 9.92253	Sterimol/L: 15.1648

Surface and Volume Properties
Accessible surface: 588.744	Positive charged surface: 327.922	Negative charged surface: 256.32	Volume: 327.125
Hydrophobic surface: 466.969	Hydrophilic surface: 121.775

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01325035
ENAMINE-ZINC03241501