MMsINC Database Search


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

MMsINC code: MMs03778826

Type: Neutral
Formula: C₁₂H₁₅N₃O₆

SMILES:

Oc1c(\C=N\N(CC(O)=O)CC(O)=O)c(cnc1C)CO

InChI:

InChI=1/C12H15N3O6/c1-7-12(21)9(8(6-16)2-13-7)3-14-15(4-10(17)18)5-11(19)20/h2-3,16,21H,4-6H2,1H3,(H,17,18)(H,19,20)/b14-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3907 kcal/mol

Physical Properties
Molecular Weight: 297.267 g/mol	logS: 0.28537	SlogP: -0.34058	Reactive groups: 0

Topological Properties
Globularity: 0.0793193	Sterimol/B1: 2.20236	Sterimol/B2: 3.2611	Sterimol/B3: 4.09785
Sterimol/B4: 8.4229	Sterimol/L: 12.5781

Surface and Volume Properties
Accessible surface: 520.745	Positive charged surface: 360.774	Negative charged surface: 159.971	Volume: 257.5
Hydrophobic surface: 239.449	Hydrophilic surface: 281.296

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs03778827
PUBCHEM-ZINC06520353