MMsINC Database Search


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

MMsINC code: MMs02445000

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O=C1Nc2c(N(C1)CC(OCC)=O)cccc2

InChI:

InChI=1/C12H14N2O3/c1-2-17-12(16)8-14-7-11(15)13-9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.062 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.3986	SlogP: 1.0082	Reactive groups: 1

Topological Properties
Globularity: 0.0779914	Sterimol/B1: 2.31864	Sterimol/B2: 3.87002	Sterimol/B3: 4.42128
Sterimol/B4: 5.69336	Sterimol/L: 14.6209

Surface and Volume Properties
Accessible surface: 455.013	Positive charged surface: 296.482	Negative charged surface: 158.531	Volume: 222
Hydrophobic surface: 313.444	Hydrophilic surface: 141.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.