MMsINC Database Search


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

MMsINC code: MMs03215594

Type: Neutral
Formula: C₈H₁₀N₂O₂

SMILES:

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

InChI:

InChI=1/C8H10N2O2/c1-7(11)9(2)8-3-5-10(12)6-4-8/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8224 kcal/mol

Physical Properties
Molecular Weight: 166.18 g/mol	logS: -0.56349	SlogP: 0.3027	Reactive groups: 0

Topological Properties
Globularity: 0.1197	Sterimol/B1: 2.39676	Sterimol/B2: 2.92725	Sterimol/B3: 3.9116
Sterimol/B4: 4.07711	Sterimol/L: 11.5778

Surface and Volume Properties
Accessible surface: 353.358	Positive charged surface: 197.85	Negative charged surface: 155.508	Volume: 160.875
Hydrophobic surface: 276.481	Hydrophilic surface: 76.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.