MMsINC Database Search


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

MMsINC code: MMs03757808

Type: Neutral
Formula: C₅H₈N₂O₂

SMILES:

O=C1NC(CNC1=O)C

InChI:

InChI=1/C5H8N2O2/c1-3-2-6-4(8)5(9)7-3/h3H,2H2,1H3,(H,6,8)(H,7,9)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5915 kcal/mol

Physical Properties
Molecular Weight: 128.131 g/mol	logS: -0.41173	SlogP: -1.3791	Reactive groups: 0

Topological Properties
Globularity: 0.118577	Sterimol/B1: 2.80059	Sterimol/B2: 3.00686	Sterimol/B3: 3.6663
Sterimol/B4: 3.98241	Sterimol/L: 9.17708

Surface and Volume Properties
Accessible surface: 288.327	Positive charged surface: 190.969	Negative charged surface: 97.3583	Volume: 115.125
Hydrophobic surface: 114.969	Hydrophilic surface: 173.358

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

Ions/Tautomers related molecules: no related molecules available.