MMsINC Database Search


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

MMsINC code: MMs00328860

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])CCc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C12H14N2O2/c1-7-5-9-10(6-8(7)2)14-11(13-9)3-4-12(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.565 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.75748	SlogP: 0.86221	Reactive groups: 0

Topological Properties
Globularity: 0.040398	Sterimol/B1: 2.55683	Sterimol/B2: 3.06889	Sterimol/B3: 3.2043
Sterimol/B4: 5.56332	Sterimol/L: 14.1461

Surface and Volume Properties
Accessible surface: 444.746	Positive charged surface: 259.464	Negative charged surface: 185.282	Volume: 211.25
Hydrophobic surface: 302.571	Hydrophilic surface: 142.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00328859
ASINEX-ZINC04384258