MMsINC Database Search


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MMsINC code: MMs02610932

Type: Neutral
Formula: C₁₉H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(N(CC)CC)c1)-c1ncccc1

InChI:

InChI=1/C19H19FN4/c1-3-24(4-2)18-13-17(14-9-5-6-10-15(14)20)22-19(23-18)16-11-7-8-12-21-16/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6325 kcal/mol

Physical Properties
Molecular Weight: 322.387 g/mol	logS: -5.26731	SlogP: 4.1909	Reactive groups: 0

Topological Properties
Globularity: 0.051921	Sterimol/B1: 2.09796	Sterimol/B2: 2.21231	Sterimol/B3: 4.49955
Sterimol/B4: 10.6761	Sterimol/L: 14.636

Surface and Volume Properties
Accessible surface: 584.183	Positive charged surface: 376.372	Negative charged surface: 201.513	Volume: 318.625
Hydrophobic surface: 479.301	Hydrophilic surface: 104.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.