MMsINC Database Search


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MMsINC code: MMs00301678

Type: Neutral
Formula: C₂₁H₁₂F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H12F3N3O/c22-21(23,24)15-5-3-4-13(10-15)19-9-8-16(28-19)11-14(12-25)20-26-17-6-1-2-7-18(17)27-20/h1-11H,(H,26,27)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3619 kcal/mol

Physical Properties
Molecular Weight: 379.341 g/mol	logS: -7.47394	SlogP: 6.21738	Reactive groups: 0

Topological Properties
Globularity: 0.00278873	Sterimol/B1: 2.63779	Sterimol/B2: 2.63932	Sterimol/B3: 3.64965
Sterimol/B4: 6.689	Sterimol/L: 18.6528

Surface and Volume Properties
Accessible surface: 610.093	Positive charged surface: 267.255	Negative charged surface: 342.838	Volume: 328
Hydrophobic surface: 426.149	Hydrophilic surface: 183.944

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.