MMsINC Database Search


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MMsINC code: MMs03329118

Type: Neutral
Formula: C₁₂H₉N₃O₆

SMILES:

OC=1NC(=O)NC(=O)C=1\C=N\c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C12H9N3O6/c16-8-2-1-5(3-6(8)11(19)20)13-4-7-9(17)14-12(21)15-10(7)18/h1-4,16H,(H,19,20)(H3,14,15,17,18,21)/b13-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3267 kcal/mol

Physical Properties
Molecular Weight: 291.219 g/mol	logS: -1.94456	SlogP: 0.4017	Reactive groups: 0

Topological Properties
Globularity: 0.032758	Sterimol/B1: 2.097	Sterimol/B2: 2.90296	Sterimol/B3: 3.62091
Sterimol/B4: 5.87228	Sterimol/L: 15.4524

Surface and Volume Properties
Accessible surface: 482.188	Positive charged surface: 295.592	Negative charged surface: 186.595	Volume: 233.25
Hydrophobic surface: 143.5	Hydrophilic surface: 338.688

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs03329119
PUBCHEM-ZINC05630830