MMsINC Database Search


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

MMsINC code: MMs00883780

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(=O)NC(C)C

InChI:

InChI=1/C13H14N2O2/c1-8(2)14-13(17)10-7-12(16)15-11-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6427 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.05177	SlogP: 1.5467	Reactive groups: 0

Topological Properties
Globularity: 0.0448322	Sterimol/B1: 2.48217	Sterimol/B2: 4.05576	Sterimol/B3: 5.12767
Sterimol/B4: 5.15636	Sterimol/L: 13.4585

Surface and Volume Properties
Accessible surface: 449.503	Positive charged surface: 264.227	Negative charged surface: 185.275	Volume: 223.75
Hydrophobic surface: 307.744	Hydrophilic surface: 141.759

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.