MMsINC Database Search


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MMsINC code: MMs02458597

Type: Neutral
Formula: C₆H₁₂N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)NO

InChI:

InChI=1/C6H12N2O6/c9-1-2-3(10)4(11)5(14-2)7-6(12)8-13/h2-5,9-11,13H,1H2,(H2,7,8,12)/t2-,3-,4-,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8462 kcal/mol

Physical Properties
Molecular Weight: 208.17 g/mol	logS: 0.9217	SlogP: -2.8862	Reactive groups: 0

Topological Properties
Globularity: 0.152557	Sterimol/B1: 3.2064	Sterimol/B2: 3.48288	Sterimol/B3: 3.53578
Sterimol/B4: 5.28763	Sterimol/L: 11.923

Surface and Volume Properties
Accessible surface: 390.421	Positive charged surface: 275.384	Negative charged surface: 115.037	Volume: 168.25
Hydrophobic surface: 104.143	Hydrophilic surface: 286.278

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.