MMsINC Database Search


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MMsINC code: MMs01501222

Type: Neutral
Formula: C₁₇H₁₄F₃N₅O

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)NNC(=C)c1cccnc1)cccc2

InChI:

InChI=1/C17H14F3N5O/c1-11(12-5-4-8-21-9-12)23-24-15(26)10-25-14-7-3-2-6-13(14)22-16(25)17(18,19)20/h2-9,23H,1,10H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.926 kcal/mol

Physical Properties
Molecular Weight: 361.327 g/mol	logS: -3.52836	SlogP: 3.3197	Reactive groups: 1

Topological Properties
Globularity: 0.087904	Sterimol/B1: 2.097	Sterimol/B2: 4.33317	Sterimol/B3: 5.69843
Sterimol/B4: 5.73978	Sterimol/L: 17.155

Surface and Volume Properties
Accessible surface: 580.313	Positive charged surface: 292.823	Negative charged surface: 287.49	Volume: 308.875
Hydrophobic surface: 370.444	Hydrophilic surface: 209.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.