MMsINC Database Search


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MMsINC code: MMs01729386

Type: Neutral
Formula: C₁₈H₁₇FN₄

SMILES:

Fc1cc(Nc2nc(nc(c2)C)NCc2ccccc2)ccc1

InChI:

InChI=1/C18H17FN4/c1-13-10-17(22-16-9-5-8-15(19)11-16)23-18(21-13)20-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7292 kcal/mol

Physical Properties
Molecular Weight: 308.36 g/mol	logS: -4.99379	SlogP: 4.54622	Reactive groups: 0

Topological Properties
Globularity: 0.0725111	Sterimol/B1: 1.969	Sterimol/B2: 3.40023	Sterimol/B3: 3.90763
Sterimol/B4: 10.9041	Sterimol/L: 14.7257

Surface and Volume Properties
Accessible surface: 582.559	Positive charged surface: 351.187	Negative charged surface: 231.372	Volume: 299.375
Hydrophobic surface: 522.281	Hydrophilic surface: 60.278

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.