MMsINC Database Search


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MMsINC code: MMs03148531

Type: Neutral
Formula: C₁₉H₁₄F₃N₅

SMILES:

FC(F)(F)c1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C19H14F3N5/c1-12-4-2-7-15(8-12)27-18-16(10-25-27)17(23-11-24-18)26-14-6-3-5-13(9-14)19(20,21)22/h2-11H,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.118 kcal/mol

Physical Properties
Molecular Weight: 369.35 g/mol	logS: -6.51488	SlogP: 5.19782	Reactive groups: 0

Topological Properties
Globularity: 0.0398596	Sterimol/B1: 2.74912	Sterimol/B2: 4.08325	Sterimol/B3: 4.59744
Sterimol/B4: 5.08123	Sterimol/L: 18.1477

Surface and Volume Properties
Accessible surface: 589.132	Positive charged surface: 310.686	Negative charged surface: 273.529	Volume: 319
Hydrophobic surface: 418.762	Hydrophilic surface: 170.37

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.