MMsINC Database Search


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

MMsINC code: MMs00528448

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1N(c2ccccc2)C(=O)N2C1CCC2

InChI:

InChI=1/C12H12N2O2/c15-11-10-7-4-8-13(10)12(16)14(11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2812 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.30474	SlogP: 1.6176	Reactive groups: 0

Topological Properties
Globularity: 0.0439744	Sterimol/B1: 2.97786	Sterimol/B2: 3.37431	Sterimol/B3: 3.92668
Sterimol/B4: 4.05954	Sterimol/L: 13.2764

Surface and Volume Properties
Accessible surface: 406.39	Positive charged surface: 255.511	Negative charged surface: 150.878	Volume: 202.625
Hydrophobic surface: 338.179	Hydrophilic surface: 68.211

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.