MMsINC Database Search


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MMsINC code: MMs02070184

Type: Neutral
Formula: C₂₀H₁₆FN₅O₄

SMILES:

Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H16FN5O4/c1-29-13-8-7-10(9-14(13)30-2)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-6-4-3-5-11(12)21/h3-9H,1-2H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.637 kcal/mol

Physical Properties
Molecular Weight: 409.377 g/mol	logS: -6.02498	SlogP: 3.0824	Reactive groups: 0

Topological Properties
Globularity: 0.0446077	Sterimol/B1: 2.01426	Sterimol/B2: 3.63998	Sterimol/B3: 3.85237
Sterimol/B4: 11.1399	Sterimol/L: 14.9539

Surface and Volume Properties
Accessible surface: 649.339	Positive charged surface: 414.388	Negative charged surface: 228.987	Volume: 351.125
Hydrophobic surface: 444.949	Hydrophilic surface: 204.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.