MMsINC Database Search


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

MMsINC code: MMs00761451

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C(C(=O)NC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C12H12N2O2/c1-7-10(11(15)12(16)13-2)8-5-3-4-6-9(8)14-7/h3-6,14H,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3613 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.46565	SlogP: 1.40502	Reactive groups: 0

Topological Properties
Globularity: 0.0712954	Sterimol/B1: 2.37355	Sterimol/B2: 3.17855	Sterimol/B3: 3.68437
Sterimol/B4: 7.77664	Sterimol/L: 13.1296

Surface and Volume Properties
Accessible surface: 435.836	Positive charged surface: 269.871	Negative charged surface: 161.561	Volume: 208.875
Hydrophobic surface: 329.439	Hydrophilic surface: 106.397

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.