MMsINC Database Search


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

MMsINC code: MMs02879745

Type: Ionized
Formula: C₆H₁₁N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)CNC

InChI:

InChI=1/C6H12N2O3/c1-4(6(10)11)8-5(9)3-7-2/h4,7H,3H2,1-2H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4982 kcal/mol

Physical Properties
Molecular Weight: 159.165 g/mol	logS: -0.11355	SlogP: -2.5396	Reactive groups: 0

Topological Properties
Globularity: 0.0657625	Sterimol/B1: 2.41111	Sterimol/B2: 2.53187	Sterimol/B3: 3.40874
Sterimol/B4: 5.13082	Sterimol/L: 12.2571

Surface and Volume Properties
Accessible surface: 358.322	Positive charged surface: 240.782	Negative charged surface: 117.54	Volume: 149.75
Hydrophobic surface: 188.234	Hydrophilic surface: 170.088

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

MMs02879744
PUBCHEM-ZINC02169804