MMsINC Database Search


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MMsINC code: MMs03352357

Type: Neutral
Formula: C₇H₁₆N₂O₆

SMILES:

OC(C(O)C(O)CO)C(O)CN(N=O)C

InChI:

InChI=1/C7H16N2O6/c1-9(8-15)2-4(11)6(13)7(14)5(12)3-10/h4-7,10-14H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3469 kcal/mol

Physical Properties
Molecular Weight: 224.213 g/mol	logS: 1.22187	SlogP: -2.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0829458	Sterimol/B1: 2.51017	Sterimol/B2: 2.54134	Sterimol/B3: 3.9473
Sterimol/B4: 4.39107	Sterimol/L: 14.0207

Surface and Volume Properties
Accessible surface: 416.321	Positive charged surface: 284.173	Negative charged surface: 132.147	Volume: 194.625
Hydrophobic surface: 245.845	Hydrophilic surface: 170.476

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.