MMsINC Database Search


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

MMsINC code: MMs02266880

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O(CC)C(=O)/C(=C\c1[nH]c(C)c(C)c1C)/C#N

InChI:

InChI=1/C13H16N2O2/c1-5-17-13(16)11(7-14)6-12-9(3)8(2)10(4)15-12/h6,15H,5H2,1-4H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1744 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.21707	SlogP: 2.41004	Reactive groups: 0

Topological Properties
Globularity: 0.020242	Sterimol/B1: 2.56317	Sterimol/B2: 2.84444	Sterimol/B3: 4.0733
Sterimol/B4: 5.14157	Sterimol/L: 15.3701

Surface and Volume Properties
Accessible surface: 485.249	Positive charged surface: 297.14	Negative charged surface: 188.109	Volume: 236.125
Hydrophobic surface: 353.547	Hydrophilic surface: 131.702

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.