MMsINC Database Search


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MMsINC code: MMs02106878

Type: Neutral
Formula: C₂₃H₁₆FN₃O

SMILES:

Fc1ccc(NC(=O)c2cnc(nc2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H16FN3O/c24-18-11-13-19(14-12-18)26-23(28)20-15-25-22(17-9-5-2-6-10-17)27-21(20)16-7-3-1-4-8-16/h1-15H,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.233 kcal/mol

Physical Properties
Molecular Weight: 369.399 g/mol	logS: -7.63355	SlogP: 5.202	Reactive groups: 0

Topological Properties
Globularity: 0.0298978	Sterimol/B1: 2.4649	Sterimol/B2: 3.09418	Sterimol/B3: 3.33153
Sterimol/B4: 9.21176	Sterimol/L: 18.6914

Surface and Volume Properties
Accessible surface: 633.278	Positive charged surface: 351.279	Negative charged surface: 274.389	Volume: 347
Hydrophobic surface: 594.451	Hydrophilic surface: 38.827

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.