MMsINC Database Search


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

MMsINC code: MMs01942052

Type: Neutral
Formula: C₆H₈N₂O₃

SMILES:

O=C1N(CC)C(=O)NC(=O)C1

InChI:

InChI=1/C6H8N2O3/c1-2-8-5(10)3-4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.329 kcal/mol

Physical Properties
Molecular Weight: 156.141 g/mol	logS: -0.63093	SlogP: -0.5252	Reactive groups: 0

Topological Properties
Globularity: 0.117936	Sterimol/B1: 2.06506	Sterimol/B2: 3.37854	Sterimol/B3: 3.92681
Sterimol/B4: 3.98074	Sterimol/L: 10.4433

Surface and Volume Properties
Accessible surface: 313.941	Positive charged surface: 190.903	Negative charged surface: 123.038	Volume: 133
Hydrophobic surface: 136.494	Hydrophilic surface: 177.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.