MMsINC Database Search


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

MMsINC code: MMs03211536

Type: Neutral
Formula: C₁₁H₁₆N₃O+

SMILES:

OCCN(CC)c1cc(C)c([N+]#N)cc1

InChI:

InChI=1/C11H16N3O/c1-3-14(6-7-15)10-4-5-11(13-12)9(2)8-10/h4-5,8,15H,3,6-7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1503 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -1.63805	SlogP: 2.2982	Reactive groups: 0

Topological Properties
Globularity: 0.122098	Sterimol/B1: 2.21714	Sterimol/B2: 2.47618	Sterimol/B3: 3.9223
Sterimol/B4: 6.89483	Sterimol/L: 12.0747

Surface and Volume Properties
Accessible surface: 433.519	Positive charged surface: 285.814	Negative charged surface: 147.705	Volume: 213.375
Hydrophobic surface: 297.852	Hydrophilic surface: 135.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.