MMsINC Database Search


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MMsINC code: MMs01857879

Type: Neutral
Formula: C₂₂H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1cc(Oc2nc(nc3c2cccc3)-c2cccc(OC)c2O)ccc1

InChI:

InChI=1/C22H15F3N2O3/c1-29-18-11-5-9-16(19(18)28)20-26-17-10-3-2-8-15(17)21(27-20)30-14-7-4-6-13(12-14)22(23,24)25/h2-12,28H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.826 kcal/mol

Physical Properties
Molecular Weight: 412.367 g/mol	logS: -7.65903	SlogP: 6.1336	Reactive groups: 0

Topological Properties
Globularity: 0.041579	Sterimol/B1: 2.68017	Sterimol/B2: 3.7995	Sterimol/B3: 6.72494
Sterimol/B4: 8.1497	Sterimol/L: 14.5036

Surface and Volume Properties
Accessible surface: 628.123	Positive charged surface: 330.477	Negative charged surface: 287.363	Volume: 350.75
Hydrophobic surface: 466.141	Hydrophilic surface: 161.982

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.