MMsINC Database Search


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MMsINC code: MMs00561928

Type: Neutral
Formula: C₁₂H₉N₃O₄

SMILES:

Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5335 kcal/mol

Physical Properties
Molecular Weight: 259.221 g/mol	logS: -2.83627	SlogP: 1.9477	Reactive groups: 0

Topological Properties
Globularity: 0.00213976	Sterimol/B1: 2.19653	Sterimol/B2: 2.22474	Sterimol/B3: 2.5028
Sterimol/B4: 5.68923	Sterimol/L: 15.7101

Surface and Volume Properties
Accessible surface: 450.235	Positive charged surface: 230.517	Negative charged surface: 219.718	Volume: 221.5
Hydrophobic surface: 279.949	Hydrophilic surface: 170.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.