MMsINC Database Search


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MMsINC code: MMs00446428

Type: Neutral
Formula: C₁₂H₉N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)c1ccccc1

InChI:

InChI=1/C12H9N3O4/c16-12(9-4-2-1-3-5-9)14-13-8-10-6-7-11(19-10)15(17)18/h1-8H,(H,14,16)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.424 kcal/mol

Physical Properties
Molecular Weight: 259.221 g/mol	logS: -4.39121	SlogP: 1.9517	Reactive groups: 0

Topological Properties
Globularity: 9.07038e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09959	Sterimol/B3: 3.91767
Sterimol/B4: 4.94246	Sterimol/L: 17.0312

Surface and Volume Properties
Accessible surface: 484.688	Positive charged surface: 219.811	Negative charged surface: 264.877	Volume: 224.125
Hydrophobic surface: 292.964	Hydrophilic surface: 191.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.