MMsINC Database Search


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

MMsINC code: MMs02759506

Type: Neutral
Formula: C₁₂H₉N₃O₅

SMILES:

O=C1NC(=O)NC=C1NC(=O)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8212 kcal/mol

Physical Properties
Molecular Weight: 275.22 g/mol	logS: -2.38847	SlogP: -0.2046	Reactive groups: 0

Topological Properties
Globularity: 0.0787525	Sterimol/B1: 2.48613	Sterimol/B2: 3.47389	Sterimol/B3: 3.75998
Sterimol/B4: 7.1804	Sterimol/L: 14.5517

Surface and Volume Properties
Accessible surface: 458.098	Positive charged surface: 257.556	Negative charged surface: 200.542	Volume: 223.375
Hydrophobic surface: 193.496	Hydrophilic surface: 264.602

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02759507
PUBCHEM-ZINC01024471