MMsINC Database Search


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

MMsINC code: MMs00054898

Type: Neutral
Formula: C₈H₁₀N₂

SMILES:

N1CCc2cc(N)ccc12

InChI:

InChI=1/C8H10N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7097 kcal/mol

Physical Properties
Molecular Weight: 134.182 g/mol	logS: -1.08609	SlogP: 1.23677	Reactive groups: 0

Topological Properties
Globularity: 0.0304158	Sterimol/B1: 2.37869	Sterimol/B2: 2.38142	Sterimol/B3: 3.05404
Sterimol/B4: 4.78997	Sterimol/L: 10.2194

Surface and Volume Properties
Accessible surface: 324.766	Positive charged surface: 242.983	Negative charged surface: 81.782	Volume: 140
Hydrophobic surface: 219.625	Hydrophilic surface: 105.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.