MMsINC Database Search


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

MMsINC code: MMs02126577

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCC(=O)N

InChI:

InChI=1/C10H12N2O3/c1-15-8-4-2-7(3-5-8)10(14)12-6-9(11)13/h2-5H,6H2,1H3,(H2,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0132 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.85995	SlogP: -0.0897	Reactive groups: 0

Topological Properties
Globularity: 0.00932282	Sterimol/B1: 2.37465	Sterimol/B2: 2.37698	Sterimol/B3: 2.48875
Sterimol/B4: 5.67767	Sterimol/L: 14.8522

Surface and Volume Properties
Accessible surface: 427.006	Positive charged surface: 286.378	Negative charged surface: 140.628	Volume: 195
Hydrophobic surface: 257.921	Hydrophilic surface: 169.085

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