MMsINC Database Search


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

MMsINC code: MMs01740604

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

n1c2c(n(c1)C(C)C)cccc2

InChI:

InChI=1/C10H12N2/c1-8(2)12-7-11-9-5-3-4-6-10(9)12/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9443 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -2.35301	SlogP: 2.7127	Reactive groups: 0

Topological Properties
Globularity: 0.125046	Sterimol/B1: 2.37232	Sterimol/B2: 3.51049	Sterimol/B3: 4.24685
Sterimol/B4: 4.87684	Sterimol/L: 11.0242

Surface and Volume Properties
Accessible surface: 365.761	Positive charged surface: 228.544	Negative charged surface: 137.217	Volume: 173.625
Hydrophobic surface: 296.388	Hydrophilic surface: 69.373

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.