MMsINC Database Search


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MMsINC code: MMs03687023

Type: Neutral
Formula: C₆H₁₁N₃O₅

SMILES:

O1CC(N=[N+]=[N-])C(O)C(O)C1(O)CO

InChI:

InChI=1/C6H11N3O5/c7-9-8-3-1-14-6(13,2-10)5(12)4(3)11/h3-5,10-13H,1-2H2/t3-,4-,5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6982 kcal/mol

Physical Properties
Molecular Weight: 205.17 g/mol	logS: 0.70606	SlogP: -1.9018	Reactive groups: 1

Topological Properties
Globularity: 0.307215	Sterimol/B1: 2.65314	Sterimol/B2: 2.79687	Sterimol/B3: 4.48619
Sterimol/B4: 5.27069	Sterimol/L: 10.534

Surface and Volume Properties
Accessible surface: 369.001	Positive charged surface: 245.934	Negative charged surface: 123.067	Volume: 162.625
Hydrophobic surface: 127.745	Hydrophilic surface: 241.256

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.