MMsINC Database Search


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MMsINC code: MMs00999798

Type: Neutral
Formula: C₂₂H₁₄F₃N₃O₂

SMILES:

Fc1ccccc1C1=Nc2c(cccc2)C(=O)N1CC(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C22H14F3N3O2/c23-13-9-10-19(17(25)11-13)26-20(29)12-28-21(14-5-1-3-7-16(14)24)27-18-8-4-2-6-15(18)22(28)30/h1-11H,12H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.037 kcal/mol

Physical Properties
Molecular Weight: 409.367 g/mol	logS: -6.73473	SlogP: 4.2767	Reactive groups: 0

Topological Properties
Globularity: 0.159963	Sterimol/B1: 2.35787	Sterimol/B2: 4.19987	Sterimol/B3: 4.26728
Sterimol/B4: 9.33043	Sterimol/L: 16.1457

Surface and Volume Properties
Accessible surface: 624.091	Positive charged surface: 308.732	Negative charged surface: 315.359	Volume: 346.75
Hydrophobic surface: 554.047	Hydrophilic surface: 70.044

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.