MMsINC Database Search


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

MMsINC code: MMs00329220

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])CCc1cc2nc([nH]c2cc1)C

InChI:

InChI=1/C11H12N2O2/c1-7-12-9-4-2-8(3-5-11(14)15)6-10(9)13-7/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0788 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -1.97011	SlogP: 0.55379	Reactive groups: 0

Topological Properties
Globularity: 0.0477063	Sterimol/B1: 2.56463	Sterimol/B2: 2.99155	Sterimol/B3: 3.15759
Sterimol/B4: 5.25848	Sterimol/L: 14.0755

Surface and Volume Properties
Accessible surface: 424.554	Positive charged surface: 241.999	Negative charged surface: 182.555	Volume: 193.875
Hydrophobic surface: 274.815	Hydrophilic surface: 149.739

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

MMs00329219
ASINEX-ZINC04384474