MMsINC Database Search


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MMsINC code: MMs00756965

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O(c1cc(ccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C19H14N2O4/c22-19(20-15-9-11-16(12-10-15)21(23)24)14-5-4-8-18(13-14)25-17-6-2-1-3-7-17/h1-13H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.799 kcal/mol

Physical Properties
Molecular Weight: 334.331 g/mol	logS: -5.92781	SlogP: 4.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0394449	Sterimol/B1: 3.05429	Sterimol/B2: 3.0969	Sterimol/B3: 4.78521
Sterimol/B4: 6.76705	Sterimol/L: 18.8217

Surface and Volume Properties
Accessible surface: 581.563	Positive charged surface: 271.726	Negative charged surface: 309.837	Volume: 303.875
Hydrophobic surface: 461.061	Hydrophilic surface: 120.502

Pharmacophoric Properties
Hydrogen bond donors: 1	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.