MMsINC Database Search


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

MMsINC code: MMs02395347

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(CC)C(=O)/C(=C/Nc1ccccc1C)/C#N

InChI:

InChI=1/C13H14N2O2/c1-3-17-13(16)11(8-14)9-15-12-7-5-4-6-10(12)2/h4-7,9,15H,3H2,1-2H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3179 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.73672	SlogP: 2.3775	Reactive groups: 0

Topological Properties
Globularity: 0.0138618	Sterimol/B1: 2.47649	Sterimol/B2: 2.62764	Sterimol/B3: 4.00586
Sterimol/B4: 6.35148	Sterimol/L: 15.1102

Surface and Volume Properties
Accessible surface: 484.433	Positive charged surface: 287.244	Negative charged surface: 197.188	Volume: 231.875
Hydrophobic surface: 355.673	Hydrophilic surface: 128.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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.