MMsINC Database Search


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

MMsINC code: MMs00102880

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

N12C(=Nc3c(C1)cccc3)CCC2

InChI:

InChI=1/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6477 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -1.93068	SlogP: 2.5924	Reactive groups: 0

Topological Properties
Globularity: 0.0510044	Sterimol/B1: 2.79305	Sterimol/B2: 3.18753	Sterimol/B3: 3.31115
Sterimol/B4: 4.5849	Sterimol/L: 11.8533

Surface and Volume Properties
Accessible surface: 376.792	Positive charged surface: 263.065	Negative charged surface: 113.727	Volume: 177.875
Hydrophobic surface: 342.911	Hydrophilic surface: 33.881

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