MMsINC Database Search


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

MMsINC code: MMs00045290

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH3+]Cc1ccc(-n2cccc2)cc1

InChI:

InChI=1/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H,9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.056 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.1865	SlogP: 1.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0321582	Sterimol/B1: 2.57161	Sterimol/B2: 2.72287	Sterimol/B3: 2.95402
Sterimol/B4: 4.36113	Sterimol/L: 13.1985

Surface and Volume Properties
Accessible surface: 393.939	Positive charged surface: 240.556	Negative charged surface: 153.384	Volume: 187.125
Hydrophobic surface: 274.949	Hydrophilic surface: 118.99

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

MMs00045291
APOLLO-ZINC00159037