MMsINC Database Search


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

MMsINC code: MMs00014830

Type: Neutral
Formula: C₉H₁₂N₂O₆

SMILES:

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

InChI:

InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1417 kcal/mol

Physical Properties
Molecular Weight: 244.203 g/mol	logS: 0.12835	SlogP: -2.5091	Reactive groups: 0

Topological Properties
Globularity: 0.13316	Sterimol/B1: 2.43386	Sterimol/B2: 3.83714	Sterimol/B3: 4.01725
Sterimol/B4: 4.72292	Sterimol/L: 12.2666

Surface and Volume Properties
Accessible surface: 415.91	Positive charged surface: 273.191	Negative charged surface: 142.719	Volume: 197.625
Hydrophobic surface: 159.806	Hydrophilic surface: 256.104

Pharmacophoric Properties
Hydrogen bond donors: 4	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.