MMsINC Database Search


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MMsINC code: MMs01304036

Type: Neutral
Formula: C₂₃H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)c(-n2ccnc2)cc1

InChI:

InChI=1/C23H16F3N3O/c24-23(25,26)19-10-11-21(29-13-12-27-15-29)20(14-19)28-22(30)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15H,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.167 kcal/mol

Physical Properties
Molecular Weight: 407.395 g/mol	logS: -7.15989	SlogP: 6.1219	Reactive groups: 0

Topological Properties
Globularity: 0.0191495	Sterimol/B1: 2.55259	Sterimol/B2: 3.66172	Sterimol/B3: 5.5764
Sterimol/B4: 6.57315	Sterimol/L: 18.4549

Surface and Volume Properties
Accessible surface: 646.663	Positive charged surface: 289.132	Negative charged surface: 346.459	Volume: 362
Hydrophobic surface: 481.257	Hydrophilic surface: 165.406

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.