MMsINC Database Search


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

MMsINC code: MMs00834967

Type: Ionized
Formula: C₁₃H₁₆N₃O₃-

SMILES:

O=C(N1CCN(CC1)c1ncccc1)CCC(=O)[O-]

InChI:

InChI=1/C13H17N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8503 kcal/mol

Physical Properties
Molecular Weight: 262.289 g/mol	logS: -0.60096	SlogP: -0.7397	Reactive groups: 0

Topological Properties
Globularity: 0.0304911	Sterimol/B1: 2.57555	Sterimol/B2: 3.06335	Sterimol/B3: 3.181
Sterimol/B4: 5.50501	Sterimol/L: 17.2232

Surface and Volume Properties
Accessible surface: 492.783	Positive charged surface: 337.505	Negative charged surface: 155.278	Volume: 249.125
Hydrophobic surface: 335.876	Hydrophilic surface: 156.907

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00834966
CHEMDIV-ZINC00152843