MMsINC Database Search


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MMsINC code: MMs02992231

Type: Ionized
Formula: C₁₃H₈N₃O₅-

SMILES:

O=C(Nc1cc([N+](=O)[O-])cnc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C13H9N3O5/c17-12(10-3-1-2-4-11(10)13(18)19)15-8-5-9(16(20)21)7-14-6-8/h1-7H,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3193 kcal/mol

Physical Properties
Molecular Weight: 286.223 g/mol	logS: -3.11681	SlogP: 0.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0124611	Sterimol/B1: 2.29618	Sterimol/B2: 2.87582	Sterimol/B3: 3.31292
Sterimol/B4: 6.30835	Sterimol/L: 15.1918

Surface and Volume Properties
Accessible surface: 471.038	Positive charged surface: 218.731	Negative charged surface: 252.307	Volume: 237.25
Hydrophobic surface: 269.764	Hydrophilic surface: 201.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02992230
PUBCHEM-ZINC03091389