MMsINC Database Search


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

MMsINC code: MMs02284870

Type: Neutral
Formula: C₁₆H₁₉N₂O₅P

SMILES:

P(OC)(OC)(=O)\C(\NC(=O)C)=C\c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C16H19N2O5P/c1-11(19)17-16(24(21,22-3)23-4)9-13-10-18(12(2)20)15-8-6-5-7-14(13)15/h5-10H,1-4H3,(H,17,19)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.771 kcal/mol

Physical Properties
Molecular Weight: 350.311 g/mol	logS: -2.76512	SlogP: 2.1516	Reactive groups: 0

Topological Properties
Globularity: 0.17922	Sterimol/B1: 2.85095	Sterimol/B2: 3.26346	Sterimol/B3: 6.13298
Sterimol/B4: 7.46113	Sterimol/L: 14.6399

Surface and Volume Properties
Accessible surface: 568.332	Positive charged surface: 365.518	Negative charged surface: 198.733	Volume: 315.125
Hydrophobic surface: 474.64	Hydrophilic surface: 93.692

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.