MMsINC Database Search


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

MMsINC code: MMs02302399

Type: Neutral
Formula: C₁₀H₁₄N₂O₄

SMILES:

OCC(NC(=O)c1cccnc1)(CO)CO

InChI:

InChI=1/C10H14N2O4/c13-5-10(6-14,7-15)12-9(16)8-2-1-3-11-4-8/h1-4,13-15H,5-7H2,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3367 kcal/mol

Physical Properties
Molecular Weight: 226.232 g/mol	logS: 0.33475	SlogP: -1.4729	Reactive groups: 0

Topological Properties
Globularity: 0.176167	Sterimol/B1: 2.99577	Sterimol/B2: 4.06873	Sterimol/B3: 4.51112
Sterimol/B4: 4.521	Sterimol/L: 13.1048

Surface and Volume Properties
Accessible surface: 431.131	Positive charged surface: 330.341	Negative charged surface: 100.789	Volume: 206
Hydrophobic surface: 259.22	Hydrophilic surface: 171.911

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.