MMsINC Database Search


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MMsINC code: MMs00458484

Type: Neutral
Formula: C₆H₁₁N₃O₅

SMILES:

O1C(CN=[N+]=[N-])C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2-,3+,4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7722 kcal/mol

Physical Properties
Molecular Weight: 205.17 g/mol	logS: 0.88129	SlogP: -1.9034	Reactive groups: 1

Topological Properties
Globularity: 0.194333	Sterimol/B1: 2.78757	Sterimol/B2: 3.59914	Sterimol/B3: 4.08712
Sterimol/B4: 4.69811	Sterimol/L: 11.9642

Surface and Volume Properties
Accessible surface: 379.099	Positive charged surface: 236.36	Negative charged surface: 142.739	Volume: 164.875
Hydrophobic surface: 107.796	Hydrophilic surface: 271.303

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.