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MMsINC code: MMs03936648

Type: Neutral
Formula: C₁₂H₉N₃O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.97691 kcal/mol

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

Topological Properties
Globularity: 0.000595344	Sterimol/B1: 2.12937	Sterimol/B2: 2.22289	Sterimol/B3: 2.54296
Sterimol/B4: 6.19689	Sterimol/L: 15.893

Surface and Volume Properties
Accessible surface: 463.032	Positive charged surface: 236.832	Negative charged surface: 226.2	Volume: 225.375
Hydrophobic surface: 162.615	Hydrophilic surface: 300.417

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

MMs03936649
SPECS-ZINC04087522