MMsINC Database Search


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MMsINC code: MMs00193394

Type: Neutral
Formula: C₁₉H₁₄N₂O₅

SMILES:

O(c1ccc(cc1)C(=O)Nc1ccccc1O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H14N2O5/c22-18-4-2-1-3-17(18)20-19(23)13-5-9-15(10-6-13)26-16-11-7-14(8-12-16)21(24)25/h1-12,22H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.082 kcal/mol

Physical Properties
Molecular Weight: 350.33 g/mol	logS: -5.56586	SlogP: 4.345	Reactive groups: 0

Topological Properties
Globularity: 0.0379627	Sterimol/B1: 2.76417	Sterimol/B2: 3.36726	Sterimol/B3: 3.88885
Sterimol/B4: 5.79109	Sterimol/L: 19.6567

Surface and Volume Properties
Accessible surface: 583.601	Positive charged surface: 286.931	Negative charged surface: 296.67	Volume: 312
Hydrophobic surface: 425.29	Hydrophilic surface: 158.311

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