MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00823833

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

OC(=O)c1ccc(cc1)\C=N/c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C15H12N2O4/c1-10-8-13(17(20)21)6-7-14(10)16-9-11-2-4-12(5-3-11)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)=125.967 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.22972	SlogP: 3.35202	Reactive groups: 0

Topological Properties
Globularity: 0.164449	Sterimol/B1: 2.40864	Sterimol/B2: 3.3624	Sterimol/B3: 5.36215
Sterimol/B4: 7.13749	Sterimol/L: 12.7173

Surface and Volume Properties
Accessible surface: 486.673	Positive charged surface: 247.524	Negative charged surface: 239.15	Volume: 252.375
Hydrophobic surface: 278.288	Hydrophilic surface: 208.385

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00823834
CHEMBRIDGE-ZINC04996183