MMsINC Database Search


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

MMsINC code: MMs02438422

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=[N+]([O-])C1=O)N

InChI:

InChI=1/C9H13N3O6/c10-5-1-2-11(9(16)12(5)17)8-7(15)6(14)4(3-13)18-8/h1-2,4,6-8,13-15H,3,10H2/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.455 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: -0.4057	SlogP: -2.7578	Reactive groups: 0

Topological Properties
Globularity: 0.0799785	Sterimol/B1: 3.09839	Sterimol/B2: 3.39038	Sterimol/B3: 3.40096
Sterimol/B4: 6.06571	Sterimol/L: 11.8954

Surface and Volume Properties
Accessible surface: 424.933	Positive charged surface: 270.316	Negative charged surface: 154.617	Volume: 208.75
Hydrophobic surface: 141.817	Hydrophilic surface: 283.116

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

MMs02438423
NCID-ZINC05084640