MMsINC Database Search


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MMsINC code: MMs02959966

Type: Neutral
Formula: C₂₂H₁₇FN₄O

SMILES:

Fc1ccccc1-c1nc(Nc2cc(NC(=O)C)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H17FN4O/c1-14(28)24-15-7-6-8-16(13-15)25-22-18-10-3-5-12-20(18)26-21(27-22)17-9-2-4-11-19(17)23/h2-13H,1H3,(H,24,28)(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4611 kcal/mol

Physical Properties
Molecular Weight: 372.403 g/mol	logS: -7.25609	SlogP: 5.1379	Reactive groups: 0

Topological Properties
Globularity: 0.0307301	Sterimol/B1: 2.5424	Sterimol/B2: 4.23679	Sterimol/B3: 6.69804
Sterimol/B4: 7.03432	Sterimol/L: 16.627

Surface and Volume Properties
Accessible surface: 623.718	Positive charged surface: 353.52	Negative charged surface: 261.006	Volume: 345.625
Hydrophobic surface: 531.187	Hydrophilic surface: 92.531

Pharmacophoric Properties
Hydrogen bond donors: 2	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.