MMsINC Database Search


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

MMsINC code: MMs02347718

Type: Neutral
Formula: C₁₁H₁₀NO₂+

SMILES:

OC(=O)c1cc2c([n+](ccc2)C)cc1

InChI:

InChI=1/C11H9NO2/c1-12-6-2-3-8-7-9(11(13)14)4-5-10(8)12/h2-7H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9462 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -1.81244	SlogP: 1.7217	Reactive groups: 0

Topological Properties
Globularity: 0.00958515	Sterimol/B1: 2.10208	Sterimol/B2: 2.16494	Sterimol/B3: 2.51304
Sterimol/B4: 6.41237	Sterimol/L: 11.9764

Surface and Volume Properties
Accessible surface: 375.986	Positive charged surface: 245.649	Negative charged surface: 125.027	Volume: 179
Hydrophobic surface: 233.856	Hydrophilic surface: 142.13

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

MMs02347719
NCID-ZINC01723450