MMsINC Database Search


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MMsINC code: MMs01825045

Type: Neutral
Formula: C₂₄H₁₈FN₅O

SMILES:

Fc1cc(NC(=O)c2c3nc4c(nc3n(c2N)-c2ccc(cc2)C)cccc4)ccc1

InChI:

InChI=1/C24H18FN5O/c1-14-9-11-17(12-10-14)30-22(26)20(24(31)27-16-6-4-5-15(25)13-16)21-23(30)29-19-8-3-2-7-18(19)28-21/h2-13H,26H2,1H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.758 kcal/mol

Physical Properties
Molecular Weight: 411.44 g/mol	logS: -7.1413	SlogP: 4.85572	Reactive groups: 0

Topological Properties
Globularity: 0.0540484	Sterimol/B1: 2.42385	Sterimol/B2: 3.21128	Sterimol/B3: 3.75986
Sterimol/B4: 11.4498	Sterimol/L: 18.0698

Surface and Volume Properties
Accessible surface: 688.641	Positive charged surface: 377.535	Negative charged surface: 311.107	Volume: 379.75
Hydrophobic surface: 569.59	Hydrophilic surface: 119.051

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.