MMsINC Database Search


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

MMsINC code: MMs02456314

Type: Neutral
Formula: C₆H₁₁N₃O₄

SMILES:

O1C(C)C(N=[N+]=[N-])C(O)C(O)C1O

InChI:

InChI=1/C6H11N3O4/c1-2-3(8-9-7)4(10)5(11)6(12)13-2/h2-6,10-12H,1H3/t2-,3-,4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2362 kcal/mol

Physical Properties
Molecular Weight: 189.171 g/mol	logS: 0.35154	SlogP: -0.8758	Reactive groups: 1

Topological Properties
Globularity: 0.19546	Sterimol/B1: 2.52289	Sterimol/B2: 3.02418	Sterimol/B3: 3.42817
Sterimol/B4: 4.94149	Sterimol/L: 10.8653

Surface and Volume Properties
Accessible surface: 347.101	Positive charged surface: 219.735	Negative charged surface: 127.366	Volume: 155.125
Hydrophobic surface: 120.186	Hydrophilic surface: 226.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.