MMsINC Database Search


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

MMsINC code: MMs01086683

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1NCC)-c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-2-15-13-9-8-12(10-14(13)16(17)18)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2235 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -4.72516	SlogP: 3.6936	Reactive groups: 0

Topological Properties
Globularity: 0.0095218	Sterimol/B1: 2.43928	Sterimol/B2: 2.45936	Sterimol/B3: 3.35135
Sterimol/B4: 5.95209	Sterimol/L: 15.3552

Surface and Volume Properties
Accessible surface: 470.343	Positive charged surface: 231.337	Negative charged surface: 227.665	Volume: 236.375
Hydrophobic surface: 360.558	Hydrophilic surface: 109.785

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