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MMsINC code: MMs00716178

Type: Neutral
Formula: C₁₆H₁₂N₂O₅

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C16H12N2O5/c1-23-14-8-9(7-13(15(14)19)18(21)22)6-11-10-4-2-3-5-12(10)17-16(11)20/h2-8,19H,1H3,(H,17,20)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.182 kcal/mol

Physical Properties
Molecular Weight: 312.281 g/mol	logS: -4.47134	SlogP: 2.8017	Reactive groups: 0

Topological Properties
Globularity: 0.0438856	Sterimol/B1: 2.02228	Sterimol/B2: 2.40097	Sterimol/B3: 3.48681
Sterimol/B4: 8.38589	Sterimol/L: 14.8144

Surface and Volume Properties
Accessible surface: 515.468	Positive charged surface: 296.9	Negative charged surface: 218.568	Volume: 270.5
Hydrophobic surface: 335.912	Hydrophilic surface: 179.556

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.