MMsINC Database Search


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MMsINC code: MMs02475445

Type: Neutral
Formula: C₆H₁₁N₃O₅

SMILES:

OC1C(N=[N+]=[N-])C(O)C(O)C(O)C1O

InChI:

InChI=1/C6H11N3O5/c7-9-8-1-2(10)4(12)6(14)5(13)3(1)11/h1-6,10-14H/t1-,2-,3+,4-,5+,6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5034 kcal/mol

Physical Properties
Molecular Weight: 205.17 g/mol	logS: 1.1072	SlogP: -2.5166	Reactive groups: 1

Topological Properties
Globularity: 0.240719	Sterimol/B1: 3.01386	Sterimol/B2: 3.3559	Sterimol/B3: 4.34331
Sterimol/B4: 4.54632	Sterimol/L: 10.8942

Surface and Volume Properties
Accessible surface: 357.052	Positive charged surface: 225.801	Negative charged surface: 131.251	Volume: 162.75
Hydrophobic surface: 85.876	Hydrophilic surface: 271.176

Pharmacophoric Properties
Hydrogen bond donors: 5	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.