MMsINC Database Search


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MMsINC code: MMs02443097

Type: Neutral
Formula: C₈H₁₅N₃O₆

SMILES:

O1CC(O)C(NC(=O)N(N=O)C)C(O)C1OC

InChI:

InChI=1/C8H15N3O6/c1-11(10-15)8(14)9-5-4(12)3-17-7(16-2)6(5)13/h4-7,12-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2541 kcal/mol

Physical Properties
Molecular Weight: 249.223 g/mol	logS: 0.05255	SlogP: -1.5977	Reactive groups: 0

Topological Properties
Globularity: 0.101361	Sterimol/B1: 2.52367	Sterimol/B2: 3.49218	Sterimol/B3: 4.34809
Sterimol/B4: 4.35371	Sterimol/L: 14.0833

Surface and Volume Properties
Accessible surface: 448.059	Positive charged surface: 341.738	Negative charged surface: 106.321	Volume: 210.5
Hydrophobic surface: 324.966	Hydrophilic surface: 123.093

Pharmacophoric Properties
Hydrogen bond donors: 3	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.