MMsINC Database Search


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

MMsINC code: MMs00475077

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

O=C([O-])c1cccc([N+](=O)[O-])c1Nc1ccccc1

InChI:

InChI=1/C13H10N2O4/c16-13(17)10-7-4-8-11(15(18)19)12(10)14-9-5-2-1-3-6-9/h1-8,14H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5931 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -4.02528	SlogP: 1.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0784334	Sterimol/B1: 2.8446	Sterimol/B2: 4.20741	Sterimol/B3: 4.55876
Sterimol/B4: 5.20407	Sterimol/L: 12.8469

Surface and Volume Properties
Accessible surface: 438.392	Positive charged surface: 187.863	Negative charged surface: 250.529	Volume: 225.25
Hydrophobic surface: 294.86	Hydrophilic surface: 143.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs00475076
AURORAFEINCHEMIE-ZINC05390993