MMsINC Database Search


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MMsINC code: MMs02057970

Type: Neutral
Formula: C₂₀H₁₆FN₅O₄

SMILES:

Fc1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1cc(OC)ccc1OC

InChI:

InChI=1/C20H16FN5O4/c1-29-10-7-8-14(30-2)11(9-10)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)13-6-4-3-5-12(13)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)=124.656 kcal/mol

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

Topological Properties
Globularity: 0.0493725	Sterimol/B1: 2.52094	Sterimol/B2: 3.63413	Sterimol/B3: 3.85873
Sterimol/B4: 11.7658	Sterimol/L: 13.831

Surface and Volume Properties
Accessible surface: 640.112	Positive charged surface: 410.018	Negative charged surface: 224.13	Volume: 351.375
Hydrophobic surface: 447.764	Hydrophilic surface: 192.348

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.