MMsINC Database Search


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

MMsINC code: MMs00599189

Type: Neutral
Formula: C₁₁H₁₁N₂+

SMILES:

[N+]=1(C=Cn2c(ccc2)C=1C)CC#C

InChI:

InChI=1/C11H11N2/c1-3-6-12-8-9-13-7-4-5-11(13)10(12)2/h1,4-5,7-9H,6H2,2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9401 kcal/mol

Physical Properties
Molecular Weight: 171.223 g/mol	logS: -1.2585	SlogP: 1.38461	Reactive groups: 0

Topological Properties
Globularity: 0.094079	Sterimol/B1: 2.08556	Sterimol/B2: 2.99435	Sterimol/B3: 3.6485
Sterimol/B4: 6.62085	Sterimol/L: 11.9382

Surface and Volume Properties
Accessible surface: 381.298	Positive charged surface: 204.166	Negative charged surface: 177.131	Volume: 183.375
Hydrophobic surface: 328.017	Hydrophilic surface: 53.281

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