MMsINC Database Search


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

MMsINC code: MMs00501963

Type: Ionized
Formula: C₁₁H₈N₃O₅-

SMILES:

o1nc(nc1CCC(=O)[O-])-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H9N3O5/c15-10(16)6-5-9-12-11(13-19-9)7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0192 kcal/mol

Physical Properties
Molecular Weight: 262.201 g/mol	logS: -4.1472	SlogP: 0.32727	Reactive groups: 0

Topological Properties
Globularity: 0.0295433	Sterimol/B1: 2.52678	Sterimol/B2: 2.94853	Sterimol/B3: 3.37099
Sterimol/B4: 5.19339	Sterimol/L: 16.2777

Surface and Volume Properties
Accessible surface: 458.559	Positive charged surface: 192.396	Negative charged surface: 266.163	Volume: 215
Hydrophobic surface: 228.671	Hydrophilic surface: 229.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00501962
CHEMBLOCK-ZINC00166807