MMsINC Database Search


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

MMsINC code: MMs01265142

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(C)c1ccccc1CC1(NC(=O)NC1=O)C

InChI:

InChI=1/C12H14N2O3/c1-12(10(15)13-11(16)14-12)7-8-5-3-4-6-9(8)17-2/h3-6H,7H2,1-2H3,(H2,13,14,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5221 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.34744	SlogP: 0.83577	Reactive groups: 0

Topological Properties
Globularity: 0.122157	Sterimol/B1: 2.33856	Sterimol/B2: 3.43331	Sterimol/B3: 4.20677
Sterimol/B4: 6.53651	Sterimol/L: 11.3999

Surface and Volume Properties
Accessible surface: 421.361	Positive charged surface: 265.164	Negative charged surface: 156.197	Volume: 216.5
Hydrophobic surface: 266.968	Hydrophilic surface: 154.393

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