MMsINC Database Search


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

MMsINC code: MMs00097627

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cccnc1

InChI:

InChI=1/C14H14N2O3/c1-18-12-6-5-10(8-13(12)19-2)14(17)16-11-4-3-7-15-9-11/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2956 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.19749	SlogP: 2.3511	Reactive groups: 0

Topological Properties
Globularity: 0.0175046	Sterimol/B1: 2.05315	Sterimol/B2: 2.51193	Sterimol/B3: 2.80776
Sterimol/B4: 7.45707	Sterimol/L: 16.0196

Surface and Volume Properties
Accessible surface: 494.805	Positive charged surface: 370.702	Negative charged surface: 124.103	Volume: 244.625
Hydrophobic surface: 423.283	Hydrophilic surface: 71.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.