MMsINC Database Search


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MMsINC code: MMs00016495

Type: Neutral
Formula: C₈H₁₅N₃O₇

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)N(N=O)C)C1O

InChI:

InChI=1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5505 kcal/mol

Physical Properties
Molecular Weight: 265.222 g/mol	logS: 0.60027	SlogP: -2.8909	Reactive groups: 0

Topological Properties
Globularity: 0.0638341	Sterimol/B1: 2.51317	Sterimol/B2: 3.79329	Sterimol/B3: 3.8255
Sterimol/B4: 5.15752	Sterimol/L: 13.9392

Surface and Volume Properties
Accessible surface: 455.144	Positive charged surface: 312.482	Negative charged surface: 142.662	Volume: 213.375
Hydrophobic surface: 235.936	Hydrophilic surface: 219.208

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.