MMsINC Database Search


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

MMsINC code: MMs00043542

Type: Neutral
Formula: C₉H₆N₂O₃

SMILES:

o1cncc1-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H6N2O3/c12-11(13)8-4-2-1-3-7(8)9-5-10-6-14-9/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2496 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -3.38482	SlogP: 2.2498	Reactive groups: 0

Topological Properties
Globularity: 0.0451528	Sterimol/B1: 2.35261	Sterimol/B2: 2.47795	Sterimol/B3: 3.12335
Sterimol/B4: 6.47801	Sterimol/L: 11.2799

Surface and Volume Properties
Accessible surface: 352.226	Positive charged surface: 193.327	Negative charged surface: 158.899	Volume: 161.25
Hydrophobic surface: 225.557	Hydrophilic surface: 126.669

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.