MMsINC Database Search


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MMsINC code: MMs03010310

Type: Neutral
Formula: C₂₁H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccccc2)c(-n2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C21H14F3N3O/c22-21(23,24)15-10-11-19(27-13-25-16-8-4-5-9-18(16)27)17(12-15)26-20(28)14-6-2-1-3-7-14/h1-13H,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.564 kcal/mol

Physical Properties
Molecular Weight: 381.357 g/mol	logS: -6.54899	SlogP: 5.6081	Reactive groups: 0

Topological Properties
Globularity: 0.133015	Sterimol/B1: 3.17086	Sterimol/B2: 3.42428	Sterimol/B3: 4.88475
Sterimol/B4: 8.7311	Sterimol/L: 14.3716

Surface and Volume Properties
Accessible surface: 581.522	Positive charged surface: 272.711	Negative charged surface: 308.811	Volume: 333.25
Hydrophobic surface: 429.229	Hydrophilic surface: 152.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.