MMsINC Database Search


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MMsINC code: MMs01321998

Type: Neutral
Formula: C₂₀H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1cccnc1)N(Cc1ccccc1)C(=O)NC2=O

InChI:

InChI=1/C20H13F3N4O2/c21-20(22,23)14-9-15(13-7-4-8-24-10-13)25-17-16(14)18(28)26-19(29)27(17)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,26,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.607 kcal/mol

Physical Properties
Molecular Weight: 398.344 g/mol	logS: -4.84652	SlogP: 4.6103	Reactive groups: 0

Topological Properties
Globularity: 0.126446	Sterimol/B1: 2.29142	Sterimol/B2: 3.01585	Sterimol/B3: 5.42403
Sterimol/B4: 8.98524	Sterimol/L: 13.7324

Surface and Volume Properties
Accessible surface: 568.802	Positive charged surface: 289.35	Negative charged surface: 273.917	Volume: 331.75
Hydrophobic surface: 348.382	Hydrophilic surface: 220.42

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.