MMsINC Database Search


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MMsINC code: MMs02928776

Type: Neutral
Formula: C₁₇H₁₆F₂N₆O₂

SMILES:

FC(F)n1nccc1C(=O)Nc1cn(nc1C(=O)Nc1ccccc1)CC

InChI:

InChI=1/C17H16F2N6O2/c1-2-24-10-12(22-15(26)13-8-9-20-25(13)17(18)19)14(23-24)16(27)21-11-6-4-3-5-7-11/h3-10,17H,2H2,1H3,(H,21,27)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.372 kcal/mol

Physical Properties
Molecular Weight: 374.351 g/mol	logS: -2.70188	SlogP: 3.3611	Reactive groups: 0

Topological Properties
Globularity: 0.0291503	Sterimol/B1: 2.41806	Sterimol/B2: 2.56628	Sterimol/B3: 3.6627
Sterimol/B4: 11.5387	Sterimol/L: 17.1907

Surface and Volume Properties
Accessible surface: 625.894	Positive charged surface: 370.078	Negative charged surface: 255.816	Volume: 323.75
Hydrophobic surface: 413.387	Hydrophilic surface: 212.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.