MMsINC Database Search


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

MMsINC code: MMs01177842

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH2+](Cc1c2c(ncc1)cccc2)C

InChI:

InChI=1/C11H12N2/c1-12-8-9-6-7-13-11-5-3-2-4-10(9)11/h2-7,12H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9999 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.68953	SlogP: 1.1944	Reactive groups: 0

Topological Properties
Globularity: 0.0615041	Sterimol/B1: 2.46179	Sterimol/B2: 3.21067	Sterimol/B3: 3.7789
Sterimol/B4: 6.201	Sterimol/L: 11.4679

Surface and Volume Properties
Accessible surface: 386.857	Positive charged surface: 285.127	Negative charged surface: 97.2573	Volume: 185.375
Hydrophobic surface: 307.185	Hydrophilic surface: 79.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01177843
COMGENEX-ZINC06670887