MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00152852

Type: Neutral
Formula: C₂₀H₁₆FN₅O₄

SMILES:

Fc1ccccc1C(=O)Nc1nonc1-c1nc2c(n1CC(OCC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9737 kcal/mol

Physical Properties
Molecular Weight: 409.377 g/mol	logS: -6.30383	SlogP: 3.3072	Reactive groups: 1

Topological Properties
Globularity: 0.0378402	Sterimol/B1: 2.31748	Sterimol/B2: 2.45993	Sterimol/B3: 4.14702
Sterimol/B4: 9.893	Sterimol/L: 18.4081

Surface and Volume Properties
Accessible surface: 653.072	Positive charged surface: 375.228	Negative charged surface: 277.844	Volume: 355
Hydrophobic surface: 482.425	Hydrophilic surface: 170.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.