MMsINC Database Search


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MMsINC code: MMs01060894

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1cc(NC(=O)c2cc3c(nc2C)C=CN(Cc2cccnc2)C3=O)c(cc1)C

InChI:

InChI=1/C23H19FN4O2/c1-14-5-6-17(24)10-21(14)27-22(29)18-11-19-20(26-15(18)2)7-9-28(23(19)30)13-16-4-3-8-25-12-16/h3-12H,13H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.32 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -3.96336	SlogP: 4.37794	Reactive groups: 0

Topological Properties
Globularity: 0.0436615	Sterimol/B1: 2.35789	Sterimol/B2: 3.68433	Sterimol/B3: 4.0223
Sterimol/B4: 9.16259	Sterimol/L: 18.0934

Surface and Volume Properties
Accessible surface: 653.279	Positive charged surface: 399.014	Negative charged surface: 254.265	Volume: 370
Hydrophobic surface: 566.959	Hydrophilic surface: 86.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.