MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03687067

Type: Ionized
Formula: C₆H₁₀N₃O₅-

SMILES:

O1CC(N=[N+]=[N-])C(O)C([O-])C1(O)CO

InChI:

InChI=1/C6H10N3O5/c7-9-8-3-1-14-6(13,2-10)5(12)4(3)11/h3-5,10-11,13H,1-2H2/q-1/t3-,4-,5+,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.869 kcal/mol

Physical Properties
Molecular Weight: 204.162 g/mol	logS: 0.63454	SlogP: -1.4636	Reactive groups: 1

Topological Properties
Globularity: 0.1823	Sterimol/B1: 2.42726	Sterimol/B2: 3.44887	Sterimol/B3: 3.7326
Sterimol/B4: 5.21012	Sterimol/L: 12.0048

Surface and Volume Properties
Accessible surface: 354.29	Positive charged surface: 189.591	Negative charged surface: 164.7	Volume: 159.125
Hydrophobic surface: 136.848	Hydrophilic surface: 217.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs03687066
PUBCHEM-ZINC06361567