MMsINC Database Search


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MMsINC code: MMs02610943

Type: Neutral
Formula: C₂₃H₁₉FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NCCc2ccccc2)c1)-c1ncccc1

InChI:

InChI=1/C23H19FN4/c24-19-11-5-4-10-18(19)21-16-22(26-15-13-17-8-2-1-3-9-17)28-23(27-21)20-12-6-7-14-25-20/h1-12,14,16H,13,15H2,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2799 kcal/mol

Physical Properties
Molecular Weight: 370.431 g/mol	logS: -6.31131	SlogP: 4.99927	Reactive groups: 0

Topological Properties
Globularity: 0.0328921	Sterimol/B1: 3.6168	Sterimol/B2: 3.62503	Sterimol/B3: 6.0476
Sterimol/B4: 8.08456	Sterimol/L: 18.2917

Surface and Volume Properties
Accessible surface: 672.232	Positive charged surface: 399.603	Negative charged surface: 266.664	Volume: 364.375
Hydrophobic surface: 597.094	Hydrophilic surface: 75.138

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.