MMsINC Database Search


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MMsINC code: MMs01920676

Type: Neutral
Formula: C₂₀H₁₃F₃N₄

SMILES:

FC(F)(F)c1cc(Nc2nc(nc3c2cccc3)-c2ncccc2)ccc1

InChI:

InChI=1/C20H13F3N4/c21-20(22,23)13-6-5-7-14(12-13)25-18-15-8-1-2-9-16(15)26-19(27-18)17-10-3-4-11-24-17/h1-12H,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.182 kcal/mol

Physical Properties
Molecular Weight: 366.346 g/mol	logS: -6.51887	SlogP: 5.7657	Reactive groups: 0

Topological Properties
Globularity: 0.0342087	Sterimol/B1: 2.54767	Sterimol/B2: 3.13146	Sterimol/B3: 3.72359
Sterimol/B4: 11.5651	Sterimol/L: 14.2076

Surface and Volume Properties
Accessible surface: 579.685	Positive charged surface: 283.496	Negative charged surface: 290.781	Volume: 319.625
Hydrophobic surface: 425.323	Hydrophilic surface: 154.362

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.