MMsINC Database Search


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

MMsINC code: MMs00571856

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O1C(C)(C(O)(NC1=O)C)c1cccnc1

InChI:

InChI=1/C10H12N2O3/c1-9(7-4-3-5-11-6-7)10(2,14)12-8(13)15-9/h3-6,14H,1-2H3,(H,12,13)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6964 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.00637	SlogP: 1.0566	Reactive groups: 0

Topological Properties
Globularity: 0.337028	Sterimol/B1: 2.35582	Sterimol/B2: 2.39639	Sterimol/B3: 5.56854
Sterimol/B4: 5.79365	Sterimol/L: 10.5977

Surface and Volume Properties
Accessible surface: 378.296	Positive charged surface: 246.124	Negative charged surface: 132.172	Volume: 188.625
Hydrophobic surface: 204.497	Hydrophilic surface: 173.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.