MMsINC Database Search


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MMsINC code: MMs00055962

Type: Neutral
Formula: C₁₂H₉N₃O₅

SMILES:

O=C1NC(=O)NC(=O)C1=CNc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4974 kcal/mol

Physical Properties
Molecular Weight: 275.22 g/mol	logS: -2.37015	SlogP: 0.0466	Reactive groups: 0

Topological Properties
Globularity: 0.00225543	Sterimol/B1: 2.12925	Sterimol/B2: 2.23782	Sterimol/B3: 3.47393
Sterimol/B4: 6.35164	Sterimol/L: 14.334

Surface and Volume Properties
Accessible surface: 453.849	Positive charged surface: 246.103	Negative charged surface: 207.746	Volume: 223.125
Hydrophobic surface: 177.69	Hydrophilic surface: 276.159

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

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Ions/Tautomers related molecules

MMs00055963
APOLLO-ZINC03135644