MMsINC Database Search


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

MMsINC code: MMs00305660

Type: Neutral
Formula: C₁₃H₁₃N₂O₂+

SMILES:

O(C(=O)C[n+]1ccccc1)c1ccccc1N

InChI:

InChI=1/C13H13N2O2/c14-11-6-2-3-7-12(11)17-13(16)10-15-8-4-1-5-9-15/h1-9H,10,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8574 kcal/mol

Physical Properties
Molecular Weight: 229.259 g/mol	logS: -1.85774	SlogP: 1.4283	Reactive groups: 0

Topological Properties
Globularity: 0.0925126	Sterimol/B1: 2.17152	Sterimol/B2: 3.97168	Sterimol/B3: 4.33601
Sterimol/B4: 4.7728	Sterimol/L: 13.8155

Surface and Volume Properties
Accessible surface: 460.057	Positive charged surface: 296.007	Negative charged surface: 164.05	Volume: 223.625
Hydrophobic surface: 353.003	Hydrophilic surface: 107.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.