MMsINC Database Search


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MMsINC code: MMs00620254

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O=Cc1c2c(n(c1)Cc1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C16H12N2O3/c19-11-13-10-17(16-4-2-1-3-15(13)16)9-12-5-7-14(8-6-12)18(20)21/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8777 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.13303	SlogP: 3.6767	Reactive groups: 1

Topological Properties
Globularity: 0.138515	Sterimol/B1: 2.9621	Sterimol/B2: 3.06717	Sterimol/B3: 4.68902
Sterimol/B4: 7.56927	Sterimol/L: 13.2891

Surface and Volume Properties
Accessible surface: 489.135	Positive charged surface: 224.09	Negative charged surface: 259.202	Volume: 258
Hydrophobic surface: 323.589	Hydrophilic surface: 165.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.