MMsINC Database Search


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

MMsINC code: MMs00329230

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])Cn1c2cc(C)c(cc2nc1C)C

InChI:

InChI=1/C12H14N2O2/c1-7-4-10-11(5-8(7)2)14(6-12(15)16)9(3)13-10/h4-5H,6H2,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5476 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.89501	SlogP: 0.97786	Reactive groups: 0

Topological Properties
Globularity: 0.0500446	Sterimol/B1: 2.867	Sterimol/B2: 3.03882	Sterimol/B3: 3.17964
Sterimol/B4: 6.04507	Sterimol/L: 11.4483

Surface and Volume Properties
Accessible surface: 418.642	Positive charged surface: 228.265	Negative charged surface: 190.377	Volume: 212.375
Hydrophobic surface: 315.1	Hydrophilic surface: 103.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00329229
ASINEX-ZINC04384480