MMsINC Database Search


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MMsINC code: MMs02614626

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCCO)c1)-c1ncccc1

InChI:

InChI=1/C19H17F3N4O/c20-19(21,22)14-6-3-5-13(11-14)16-12-17(24-9-4-10-27)26-18(25-16)15-7-1-2-8-23-15/h1-3,5-8,11-12,27H,4,9-10H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2188 kcal/mol

Physical Properties
Molecular Weight: 374.366 g/mol	logS: -5.24274	SlogP: 4.3302	Reactive groups: 0

Topological Properties
Globularity: 0.0129114	Sterimol/B1: 2.42143	Sterimol/B2: 2.50296	Sterimol/B3: 2.84785
Sterimol/B4: 12.2279	Sterimol/L: 15.9789

Surface and Volume Properties
Accessible surface: 634.489	Positive charged surface: 358.96	Negative charged surface: 270.236	Volume: 331.375
Hydrophobic surface: 403.792	Hydrophilic surface: 230.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.