MMsINC Database Search


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MMsINC code: MMs02417146

Type: Neutral
Formula: C₆H₁₁N₃O₄

SMILES:

O1CC(N=[N+]=[N-])C(O)C(O)C1OC

InChI:

InChI=1/C6H11N3O4/c1-12-6-5(11)4(10)3(2-13-6)8-9-7/h3-6,10-11H,2H2,1H3/t3-,4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3104 kcal/mol

Physical Properties
Molecular Weight: 189.171 g/mol	logS: 0.33357	SlogP: -0.6102	Reactive groups: 1

Topological Properties
Globularity: 0.175592	Sterimol/B1: 3.30537	Sterimol/B2: 3.52025	Sterimol/B3: 3.74406
Sterimol/B4: 4.94682	Sterimol/L: 10.816

Surface and Volume Properties
Accessible surface: 366.411	Positive charged surface: 251.695	Negative charged surface: 114.716	Volume: 159.75
Hydrophobic surface: 185.704	Hydrophilic surface: 180.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.