MMsINC Database Search


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MMsINC code: MMs03453720

Type: Neutral
Formula: C₂₂H₁₂F₃N₃O₂

SMILES:

FC(F)(F)Cn1c2c(c3c(c4c5c([nH]c24)cccc5)C(=O)NC3=O)c2c1cccc2

InChI:

InChI=1/C22H12F3N3O2/c23-22(24,25)9-28-13-8-4-2-6-11(13)15-17-16(20(29)27-21(17)30)14-10-5-1-3-7-12(10)26-18(14)19(15)28/h1-8,26H,9H2,(H,27,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4721 kcal/mol

Physical Properties
Molecular Weight: 407.351 g/mol	logS: -7.29088	SlogP: 5.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0229385	Sterimol/B1: 2.41112	Sterimol/B2: 3.25949	Sterimol/B3: 6.2583
Sterimol/B4: 6.38458	Sterimol/L: 15.5558

Surface and Volume Properties
Accessible surface: 561.597	Positive charged surface: 244.761	Negative charged surface: 294.794	Volume: 334.875
Hydrophobic surface: 359.145	Hydrophilic surface: 202.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.