MMsINC Database Search


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MMsINC code: MMs01698908

Type: Neutral
Formula: C₂₂H₁₇FN₄O

SMILES:

Fc1cc(NC(=O)c2nc(n(n2)-c2ccccc2)-c2ccccc2)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.617 kcal/mol

Physical Properties
Molecular Weight: 372.403 g/mol	logS: -6.64417	SlogP: 4.63412	Reactive groups: 0

Topological Properties
Globularity: 0.0354335	Sterimol/B1: 2.23987	Sterimol/B2: 3.92946	Sterimol/B3: 4.0755
Sterimol/B4: 7.66737	Sterimol/L: 17.4561

Surface and Volume Properties
Accessible surface: 629.889	Positive charged surface: 334.587	Negative charged surface: 295.303	Volume: 347.875
Hydrophobic surface: 563.316	Hydrophilic surface: 66.573

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.