MMsINC Database Search


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MMsINC code: MMs01684457

Type: Neutral
Formula: C₂₀H₁₆F₃N₅

SMILES:

FC(F)(F)c1nc(NCc2ccccc2)c2c(n1)n(nc2)Cc1ccccc1

InChI:

InChI=1/C20H16F3N5/c21-20(22,23)19-26-17(24-11-14-7-3-1-4-8-14)16-12-25-28(18(16)27-19)13-15-9-5-2-6-10-15/h1-10,12H,11,13H2,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.248 kcal/mol

Physical Properties
Molecular Weight: 383.377 g/mol	logS: -5.76086	SlogP: 5.3498	Reactive groups: 0

Topological Properties
Globularity: 0.088225	Sterimol/B1: 3.21692	Sterimol/B2: 3.67882	Sterimol/B3: 4.46574
Sterimol/B4: 7.62512	Sterimol/L: 17.2998

Surface and Volume Properties
Accessible surface: 637.662	Positive charged surface: 336.778	Negative charged surface: 295.202	Volume: 339.5
Hydrophobic surface: 473.391	Hydrophilic surface: 164.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.