MMsINC Database Search


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

MMsINC code: MMs00007175

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

Nc1cc(C)c(N)cc1C

InChI:

InChI=1/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0895 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.14758	SlogP: 1.46784	Reactive groups: 0

Topological Properties
Globularity: 0.0280961	Sterimol/B1: 2.51218	Sterimol/B2: 2.51464	Sterimol/B3: 3.03538
Sterimol/B4: 5.04852	Sterimol/L: 9.69565

Surface and Volume Properties
Accessible surface: 334.213	Positive charged surface: 227.531	Negative charged surface: 106.682	Volume: 150.125
Hydrophobic surface: 231.205	Hydrophilic surface: 103.008

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.