MMsINC Database Search


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MMsINC code: MMs03106815

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccccc1-c1cc2c(ncnc2NCCOC)cc1

InChI:

InChI=1/C18H16F3N3O/c1-25-9-8-22-17-14-10-12(6-7-16(14)23-11-24-17)13-4-2-3-5-15(13)18(19,20)21/h2-7,10-11H,8-9H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0557 kcal/mol

Physical Properties
Molecular Weight: 347.34 g/mol	logS: -5.86771	SlogP: 4.6854	Reactive groups: 0

Topological Properties
Globularity: 0.11424	Sterimol/B1: 1.99833	Sterimol/B2: 2.6842	Sterimol/B3: 5.46556
Sterimol/B4: 9.5487	Sterimol/L: 13.408

Surface and Volume Properties
Accessible surface: 567.344	Positive charged surface: 361.617	Negative charged surface: 199.345	Volume: 307.25
Hydrophobic surface: 411.931	Hydrophilic surface: 155.413

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.