MMsINC Database Search


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

MMsINC code: MMs00124432

Type: Neutral
Formula: C₁₃H₉NO₂

SMILES:

o1c2cc(O)ccc2nc1-c1ccccc1

InChI:

InChI=1/C13H9NO2/c15-10-6-7-11-12(8-10)16-13(14-11)9-4-2-1-3-5-9/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3022 kcal/mol

Physical Properties
Molecular Weight: 211.22 g/mol	logS: -4.3386	SlogP: 3.2004	Reactive groups: 0

Topological Properties
Globularity: 0.00209302	Sterimol/B1: 2.11544	Sterimol/B2: 2.24486	Sterimol/B3: 3.67739
Sterimol/B4: 4.23246	Sterimol/L: 14.2783

Surface and Volume Properties
Accessible surface: 424.014	Positive charged surface: 234.271	Negative charged surface: 189.743	Volume: 199.75
Hydrophobic surface: 333.583	Hydrophilic surface: 90.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.