MMsINC Database Search


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MMsINC code: MMs01700278

Type: Neutral
Formula: C₁₈H₁₉F₃N₄O

SMILES:

FC(F)(F)c1cc(NC(=O)c2nccnc2)c(NC2CCCCC2)cc1

InChI:

InChI=1/C18H19F3N4O/c19-18(20,21)12-6-7-14(24-13-4-2-1-3-5-13)15(10-12)25-17(26)16-11-22-8-9-23-16/h6-11,13,24H,1-5H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.073 kcal/mol

Physical Properties
Molecular Weight: 364.371 g/mol	logS: -3.31566	SlogP: 4.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0602892	Sterimol/B1: 3.13354	Sterimol/B2: 3.87719	Sterimol/B3: 3.9436
Sterimol/B4: 9.16231	Sterimol/L: 15.3563

Surface and Volume Properties
Accessible surface: 595.794	Positive charged surface: 381.126	Negative charged surface: 214.668	Volume: 320
Hydrophobic surface: 417.31	Hydrophilic surface: 178.484

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.