MMsINC Database Search


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

MMsINC code: MMs02418489

Type: Neutral
Formula: C₁₁H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(C)C(OC)=NC1=O

InChI:

InChI=1/C11H16N2O6/c1-5-3-13(11(17)12-9(5)18-2)10-8(16)7(15)6(4-14)19-10/h3,6-8,10,14-16H,4H2,1-2H3/t6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1836 kcal/mol

Physical Properties
Molecular Weight: 272.257 g/mol	logS: -0.21897	SlogP: -1.1903	Reactive groups: 0

Topological Properties
Globularity: 0.0631533	Sterimol/B1: 2.04453	Sterimol/B2: 3.31863	Sterimol/B3: 3.56425
Sterimol/B4: 7.48848	Sterimol/L: 14.1489

Surface and Volume Properties
Accessible surface: 480.359	Positive charged surface: 358.902	Negative charged surface: 121.457	Volume: 236.75
Hydrophobic surface: 287.985	Hydrophilic surface: 192.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.