MMsINC Database Search


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

MMsINC code: MMs03075782

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(N=[N+]=[N-])(CO)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H13N5O5/c1-5-3-15(9(19)12-8(5)18)7-2-6(17)10(4-16,20-7)13-14-11/h3,6-7,16-17H,2,4H2,1H3,(H,12,18,19)/t6-,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2221 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.51499	SlogP: -0.4518	Reactive groups: 1

Topological Properties
Globularity: 0.167294	Sterimol/B1: 3.28314	Sterimol/B2: 4.36826	Sterimol/B3: 4.4826
Sterimol/B4: 4.80437	Sterimol/L: 12.8681

Surface and Volume Properties
Accessible surface: 467.345	Positive charged surface: 278.601	Negative charged surface: 188.744	Volume: 231.75
Hydrophobic surface: 200.416	Hydrophilic surface: 266.929

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.