MMsINC Database Search


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

MMsINC code: MMs03781537

Type: Neutral
Formula: C₁₀H₁₆N₂O₄

SMILES:

O=C1NC(=O)N(C=C1C)C(OC(CO)C)C

InChI:

InChI=1/C10H16N2O4/c1-6-4-12(10(15)11-9(6)14)8(3)16-7(2)5-13/h4,7-8,13H,5H2,1-3H3,(H,11,14,15)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2927 kcal/mol

Physical Properties
Molecular Weight: 228.248 g/mol	logS: -0.79926	SlogP: 0.1854	Reactive groups: 0

Topological Properties
Globularity: 0.167384	Sterimol/B1: 2.82847	Sterimol/B2: 4.22212	Sterimol/B3: 4.29847
Sterimol/B4: 4.88139	Sterimol/L: 12.454

Surface and Volume Properties
Accessible surface: 435.564	Positive charged surface: 296.35	Negative charged surface: 139.214	Volume: 214.5
Hydrophobic surface: 252.193	Hydrophilic surface: 183.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.