MMsINC Database Search


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MMsINC code: MMs00645076

Type: Neutral
Formula: C₁₉H₁₄N₂O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.165 kcal/mol

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

Topological Properties
Globularity: 0.117165	Sterimol/B1: 2.44105	Sterimol/B2: 4.39957	Sterimol/B3: 4.56668
Sterimol/B4: 7.93072	Sterimol/L: 15.8914

Surface and Volume Properties
Accessible surface: 573.676	Positive charged surface: 287.334	Negative charged surface: 286.341	Volume: 306.75
Hydrophobic surface: 477.635	Hydrophilic surface: 96.041

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.