MMsINC Database Search


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

MMsINC code: MMs00189466

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

o1cccc1CNC(=O)c1cc[n+]([O-])cc1

InChI:

InChI=1/C11H10N2O3/c14-11(9-3-5-13(15)6-4-9)12-8-10-2-1-7-16-10/h1-7H,8H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3115 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.12563	SlogP: 1.1094	Reactive groups: 0

Topological Properties
Globularity: 0.0424064	Sterimol/B1: 2.98727	Sterimol/B2: 3.34869	Sterimol/B3: 3.49915
Sterimol/B4: 5.05747	Sterimol/L: 14.0624

Surface and Volume Properties
Accessible surface: 432.444	Positive charged surface: 197.124	Negative charged surface: 235.32	Volume: 197.875
Hydrophobic surface: 326.526	Hydrophilic surface: 105.918

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.