MMsINC Database Search


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

MMsINC code: MMs03129584

Type: Neutral
Formula: C₇H₁₃N₃O₅

SMILES:

O1C(CO)C(O)C(O)C(N=[N+]=[N-])C1OC

InChI:

InChI=1/C7H13N3O5/c1-14-7-4(9-10-8)6(13)5(12)3(2-11)15-7/h3-7,11-13H,2H2,1H3/t3-,4+,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2772 kcal/mol

Physical Properties
Molecular Weight: 219.197 g/mol	logS: 0.53611	SlogP: -1.2493	Reactive groups: 1

Topological Properties
Globularity: 0.269609	Sterimol/B1: 2.34143	Sterimol/B2: 3.082	Sterimol/B3: 4.6168
Sterimol/B4: 7.16684	Sterimol/L: 9.85487

Surface and Volume Properties
Accessible surface: 398.091	Positive charged surface: 289.531	Negative charged surface: 108.559	Volume: 183
Hydrophobic surface: 194.534	Hydrophilic surface: 203.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.