MMsINC Database Search


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MMsINC code: MMs00610796

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

O(c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.562 kcal/mol

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

Topological Properties
Globularity: 0.0436956	Sterimol/B1: 2.53993	Sterimol/B2: 3.44461	Sterimol/B3: 3.55361
Sterimol/B4: 8.49893	Sterimol/L: 17.3792

Surface and Volume Properties
Accessible surface: 580.533	Positive charged surface: 278.695	Negative charged surface: 301.837	Volume: 304
Hydrophobic surface: 463.012	Hydrophilic surface: 117.521

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.