MMsINC Database Search


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

MMsINC code: MMs00484549

Type: Ionized
Formula: C₈H₁₈N₃O₃+

SMILES:

O=C(NCC(=O)[O-])C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7017 kcal/mol

Physical Properties
Molecular Weight: 204.25 g/mol	logS: 0.04135	SlogP: -4.1248	Reactive groups: 0

Topological Properties
Globularity: 0.0588151	Sterimol/B1: 2.79298	Sterimol/B2: 3.43697	Sterimol/B3: 4.01679
Sterimol/B4: 4.61577	Sterimol/L: 14.9887

Surface and Volume Properties
Accessible surface: 452.996	Positive charged surface: 345.56	Negative charged surface: 107.435	Volume: 200
Hydrophobic surface: 179.607	Hydrophilic surface: 273.389

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

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:

MMs00484548
BACHEM-ZINC02579078