MMsINC Database Search


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

MMsINC code: MMs00110003

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O(C)c1ccc(cc1O)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C11H10N2O3/c1-16-10-3-2-7(5-9(10)14)4-8(6-12)11(13)15/h2-5,14H,1H3,(H2,13,15)/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7114 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.21821	SlogP: 0.793084	Reactive groups: 1

Topological Properties
Globularity: 0.0538728	Sterimol/B1: 2.51267	Sterimol/B2: 3.35381	Sterimol/B3: 4.08434
Sterimol/B4: 4.25381	Sterimol/L: 13.9923

Surface and Volume Properties
Accessible surface: 419.186	Positive charged surface: 274.68	Negative charged surface: 144.505	Volume: 200
Hydrophobic surface: 207.812	Hydrophilic surface: 211.374

Pharmacophoric Properties
Hydrogen bond donors: 2	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.