MMsINC Database Search


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MMsINC code: MMs02108999

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C18H16F3N3O2/c1-25-15-7-13-14(8-16(15)26-2)23-10-24-17(13)22-9-11-4-3-5-12(6-11)18(19,20)21/h3-8,10H,9H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2982 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -5.16735	SlogP: 4.8558	Reactive groups: 0

Topological Properties
Globularity: 0.0747846	Sterimol/B1: 2.56574	Sterimol/B2: 3.94542	Sterimol/B3: 4.40052
Sterimol/B4: 9.30396	Sterimol/L: 16.9444

Surface and Volume Properties
Accessible surface: 604.671	Positive charged surface: 377.144	Negative charged surface: 221.27	Volume: 313.875
Hydrophobic surface: 402.704	Hydrophilic surface: 201.967

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.