MMsINC Database Search


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

MMsINC code: MMs02414057

Type: Neutral
Formula: C₉H₁₂N₂O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(O)C(=O)NC1=O

InChI:

InChI=1/C9H12N2O6/c12-3-6-4(13)1-7(17-6)11-2-5(14)8(15)10-9(11)16/h2,4,6-7,12-14H,1,3H2,(H,10,15,16)/t4-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5435 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: 0.04996	SlogP: -1.5942	Reactive groups: 0

Topological Properties
Globularity: 0.149218	Sterimol/B1: 2.39195	Sterimol/B2: 3.60146	Sterimol/B3: 4.41928
Sterimol/B4: 4.61797	Sterimol/L: 12.5036

Surface and Volume Properties
Accessible surface: 412.106	Positive charged surface: 277.645	Negative charged surface: 134.461	Volume: 198.375
Hydrophobic surface: 158.049	Hydrophilic surface: 254.057

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

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.