MMsINC Database Search


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

MMsINC code: MMs00088522

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

OC(=O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2747 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.27497	SlogP: 2.85372	Reactive groups: 0

Topological Properties
Globularity: 0.0235968	Sterimol/B1: 2.13071	Sterimol/B2: 2.56255	Sterimol/B3: 3.57278
Sterimol/B4: 7.81401	Sterimol/L: 15.5925

Surface and Volume Properties
Accessible surface: 496.798	Positive charged surface: 241.069	Negative charged surface: 255.729	Volume: 260.25
Hydrophobic surface: 308.951	Hydrophilic surface: 187.847

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00088523
ASINEX-ZINC00190182