MMsINC Database Search


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MMsINC code: MMs02611028

Type: Neutral
Formula: C₂₀H₁₃F₃N₆

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(Nc2ncccn2)c1)-c1ncccc1

InChI:

InChI=1/C20H13F3N6/c21-20(22,23)14-6-3-5-13(11-14)16-12-17(29-19-25-9-4-10-26-19)28-18(27-16)15-7-1-2-8-24-15/h1-12H,(H,25,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1162 kcal/mol

Physical Properties
Molecular Weight: 394.36 g/mol	logS: -6.57197	SlogP: 5.0695	Reactive groups: 0

Topological Properties
Globularity: 0.00518107	Sterimol/B1: 2.26229	Sterimol/B2: 3.00361	Sterimol/B3: 3.53103
Sterimol/B4: 9.00893	Sterimol/L: 17.1909

Surface and Volume Properties
Accessible surface: 615.958	Positive charged surface: 332.284	Negative charged surface: 278.382	Volume: 337.375
Hydrophobic surface: 412.53	Hydrophilic surface: 203.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.