MMsINC Database Search


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MMsINC code: MMs02458596

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9962 kcal/mol

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

Topological Properties
Globularity: 0.103113	Sterimol/B1: 2.52567	Sterimol/B2: 3.19803	Sterimol/B3: 3.53539
Sterimol/B4: 5.0338	Sterimol/L: 12.4762

Surface and Volume Properties
Accessible surface: 390.603	Positive charged surface: 279.718	Negative charged surface: 110.885	Volume: 167.125
Hydrophobic surface: 108.707	Hydrophilic surface: 281.896

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.