MMsINC Database Search


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MMsINC code: MMs03129318

Type: Neutral
Formula: C₆H₁₁N₃O₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1N=[N+]=[N-]

InChI:

InChI=1/C6H11N3O5/c7-9-8-6-5(13)4(12)3(11)2(1-10)14-6/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)=66.2216 kcal/mol

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

Topological Properties
Globularity: 0.173848	Sterimol/B1: 3.14366	Sterimol/B2: 3.24054	Sterimol/B3: 4.09048
Sterimol/B4: 5.53335	Sterimol/L: 10.3422

Surface and Volume Properties
Accessible surface: 378.912	Positive charged surface: 234.697	Negative charged surface: 144.216	Volume: 165.75
Hydrophobic surface: 107.336	Hydrophilic surface: 271.576

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.