MMsINC Database Search


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MMsINC code: MMs02111446

Type: Neutral
Formula: C₁₈H₁₁F₆N₃O

SMILES:

FC(F)(F)c1cc(nc2nc(Nc3ccccc3C(=O)C)ccc12)C(F)(F)F

InChI:

InChI=1/C18H11F6N3O/c1-9(28)10-4-2-3-5-13(10)25-15-7-6-11-12(17(19,20)21)8-14(18(22,23)24)26-16(11)27-15/h2-8H,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.589 kcal/mol

Physical Properties
Molecular Weight: 399.294 g/mol	logS: -6.93477	SlogP: 6.2366	Reactive groups: 0

Topological Properties
Globularity: 0.151659	Sterimol/B1: 2.14162	Sterimol/B2: 2.46097	Sterimol/B3: 6.5403
Sterimol/B4: 6.81592	Sterimol/L: 15.4464

Surface and Volume Properties
Accessible surface: 569.86	Positive charged surface: 219.068	Negative charged surface: 346.235	Volume: 307.375
Hydrophobic surface: 288.318	Hydrophilic surface: 281.542

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.