MMsINC Database Search


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

MMsINC code: MMs00359227

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O=C(NCCCC)c1cc(C)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4202 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.52591	SlogP: 2.43312	Reactive groups: 0

Topological Properties
Globularity: 0.0159779	Sterimol/B1: 2.41821	Sterimol/B2: 2.45558	Sterimol/B3: 3.7246
Sterimol/B4: 4.56871	Sterimol/L: 16.3347

Surface and Volume Properties
Accessible surface: 478.01	Positive charged surface: 275.852	Negative charged surface: 202.158	Volume: 230.75
Hydrophobic surface: 338.349	Hydrophilic surface: 139.661

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.