MMsINC Database Search


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

MMsINC code: MMs02489667

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccccc1\C=C/C(=O)c1cc(N)ccc1

InChI:

InChI=1/C15H13NO2/c16-13-6-3-5-12(10-13)15(18)9-8-11-4-1-2-7-14(11)17/h1-10,17H,16H2/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5717 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.32244	SlogP: 2.8705	Reactive groups: 1

Topological Properties
Globularity: 0.0648522	Sterimol/B1: 2.15541	Sterimol/B2: 2.67754	Sterimol/B3: 4.76187
Sterimol/B4: 5.86481	Sterimol/L: 13.765

Surface and Volume Properties
Accessible surface: 465.342	Positive charged surface: 274.773	Negative charged surface: 190.569	Volume: 235.5
Hydrophobic surface: 346.661	Hydrophilic surface: 118.681

Pharmacophoric Properties
Hydrogen bond donors: 2	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.