MMsINC Database Search


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MMsINC code: MMs00573803

Type: Neutral
Formula: C₂₂H₁₅F₂N₃O₃

SMILES:

Fc1cc(F)ccc1C(=O)Nc1ccccc1-c1oc(nn1)-c1cc(OC)ccc1

InChI:

InChI=1/C22H15F2N3O3/c1-29-15-6-4-5-13(11-15)21-26-27-22(30-21)17-7-2-3-8-19(17)25-20(28)16-10-9-14(23)12-18(16)24/h2-12H,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.766 kcal/mol

Physical Properties
Molecular Weight: 407.376 g/mol	logS: -8.6479	SlogP: 4.9427	Reactive groups: 0

Topological Properties
Globularity: 0.0149321	Sterimol/B1: 2.91008	Sterimol/B2: 2.98619	Sterimol/B3: 4.50148
Sterimol/B4: 9.56118	Sterimol/L: 17.2433

Surface and Volume Properties
Accessible surface: 651.607	Positive charged surface: 356.549	Negative charged surface: 295.058	Volume: 354.625
Hydrophobic surface: 564.712	Hydrophilic surface: 86.895

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.