MMsINC Database Search


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

MMsINC code: MMs03936649

Type: Ionized
Formula: C₁₂H₈N₃O₅-

SMILES:

O=C1NC(=O)NC(=O)C1=CNc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C12H9N3O5/c16-9-8(10(17)15-12(20)14-9)5-13-7-3-1-2-6(4-7)11(18)19/h1-5,13H,(H,18,19)(H2,14,15,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.0619 kcal/mol

Physical Properties
Molecular Weight: 274.212 g/mol	logS: -2.6306	SlogP: -1.2881	Reactive groups: 0

Topological Properties
Globularity: 1.39811e-06	Sterimol/B1: 2.09878	Sterimol/B2: 2.10131	Sterimol/B3: 2.51044
Sterimol/B4: 6.51478	Sterimol/L: 15.69

Surface and Volume Properties
Accessible surface: 458.998	Positive charged surface: 209.052	Negative charged surface: 249.945	Volume: 225.75
Hydrophobic surface: 162.496	Hydrophilic surface: 296.502

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

MMs03936648
SPECS-ZINC04087522