MMsINC Database Search


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

MMsINC code: MMs00841363

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C(Nc1ncccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C13H16N2O3/c16-12(15-11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(17)18/h3-4,7-10H,1-2,5-6H2,(H,17,18)(H,14,15,16)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.36989 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -1.99216	SlogP: 0.5764	Reactive groups: 0

Topological Properties
Globularity: 0.045786	Sterimol/B1: 2.81945	Sterimol/B2: 3.33158	Sterimol/B3: 4.10131
Sterimol/B4: 4.72729	Sterimol/L: 14.454

Surface and Volume Properties
Accessible surface: 449.815	Positive charged surface: 296.346	Negative charged surface: 153.469	Volume: 231.125
Hydrophobic surface: 338.432	Hydrophilic surface: 111.383

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

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:

MMs00841362
CHEMDIV-ZINC00214326