MMsINC Database Search


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

MMsINC code: MMs03235061

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CCCCC

InChI:

InChI=1/C12H16N2O3/c1-2-3-4-8-12(15)13-10-6-5-7-11(9-10)14(16)17/h5-7,9H,2-4,8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5775 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -4.13199	SlogP: 3.1136	Reactive groups: 0

Topological Properties
Globularity: 0.0234991	Sterimol/B1: 2.7307	Sterimol/B2: 3.18686	Sterimol/B3: 4.10477
Sterimol/B4: 4.52496	Sterimol/L: 17.2798

Surface and Volume Properties
Accessible surface: 474.821	Positive charged surface: 281.382	Negative charged surface: 193.439	Volume: 230.5
Hydrophobic surface: 328.328	Hydrophilic surface: 146.493

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