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MMsINC code: MMs00491851

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1\C=N\c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H12N2O5/c1-22-14-6-5-13(17(20)21)8-11(14)9-16-12-4-2-3-10(7-12)15(18)19/h2-9H,1H3,(H,18,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3818 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.11963	SlogP: 3.0522	Reactive groups: 0

Topological Properties
Globularity: 0.0413259	Sterimol/B1: 2.12584	Sterimol/B2: 2.48329	Sterimol/B3: 3.91372
Sterimol/B4: 8.15235	Sterimol/L: 16.5691

Surface and Volume Properties
Accessible surface: 525.495	Positive charged surface: 291.814	Negative charged surface: 233.68	Volume: 265.375
Hydrophobic surface: 332.682	Hydrophilic surface: 192.813

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00491852
CHEMBLOCK-ZINC00060056