MMsINC Database Search


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MMsINC code: MMs01183700

Type: Neutral
Formula: C₁₆H₁₉F₃N₄O

SMILES:

FC(F)(F)CN(Cc1nc([nH]c1)-c1ccccc1)C(=O)CN(C)C

InChI:

InChI=1/C16H19F3N4O/c1-22(2)10-14(24)23(11-16(17,18)19)9-13-8-20-15(21-13)12-6-4-3-5-7-12/h3-8H,9-11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9395 kcal/mol

Physical Properties
Molecular Weight: 340.349 g/mol	logS: -3.8487	SlogP: 3.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0638963	Sterimol/B1: 2.56051	Sterimol/B2: 2.56613	Sterimol/B3: 4.22172
Sterimol/B4: 7.99952	Sterimol/L: 14.9365

Surface and Volume Properties
Accessible surface: 570.379	Positive charged surface: 353.004	Negative charged surface: 217.376	Volume: 305.875
Hydrophobic surface: 409.885	Hydrophilic surface: 160.494

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.