MMsINC Database Search


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MMsINC code: MMs02769253

Type: Neutral
Formula: C₁₆H₁₄F₃N₅O

SMILES:

FC(F)(F)c1nc(cn1-c1nc(cc(n1)N)C)-c1ccccc1OC

InChI:

InChI=1/C16H14F3N5O/c1-9-7-13(20)23-15(21-9)24-8-11(22-14(24)16(17,18)19)10-5-3-4-6-12(10)25-2/h3-8H,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1149 kcal/mol

Physical Properties
Molecular Weight: 349.316 g/mol	logS: -4.89103	SlogP: 3.55882	Reactive groups: 0

Topological Properties
Globularity: 0.00944888	Sterimol/B1: 2.45252	Sterimol/B2: 2.51286	Sterimol/B3: 2.77331
Sterimol/B4: 8.11393	Sterimol/L: 15.0574

Surface and Volume Properties
Accessible surface: 563.153	Positive charged surface: 339.454	Negative charged surface: 223.698	Volume: 296.125
Hydrophobic surface: 373.02	Hydrophilic surface: 190.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.