MMsINC Database Search


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MMsINC code: MMs00887157

Type: Neutral
Formula: C₁₈H₁₂F₃N₃O

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1occc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C18H12F3N3O/c1-11-16-13(18(19,20)21)10-14(15-8-5-9-25-15)22-17(16)24(23-11)12-6-3-2-4-7-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.326 kcal/mol

Physical Properties
Molecular Weight: 343.308 g/mol	logS: -6.69696	SlogP: 5.31922	Reactive groups: 0

Topological Properties
Globularity: 0.0354229	Sterimol/B1: 2.01156	Sterimol/B2: 2.66729	Sterimol/B3: 2.83549
Sterimol/B4: 10.881	Sterimol/L: 13.8573

Surface and Volume Properties
Accessible surface: 537.45	Positive charged surface: 234.982	Negative charged surface: 297.967	Volume: 292.875
Hydrophobic surface: 423.585	Hydrophilic surface: 113.865

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

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Ions/Tautomers related molecules: no related molecules available.