MMsINC Database Search


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

MMsINC code: MMs01075037

Type: Neutral
Formula: C₈H₁₂N₂

SMILES:

Nc1cc(N)cc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6823 kcal/mol

Physical Properties
Molecular Weight: 136.198 g/mol	logS: -1.46103	SlogP: 1.46784	Reactive groups: 0

Topological Properties
Globularity: 0.0345563	Sterimol/B1: 2.10234	Sterimol/B2: 2.32265	Sterimol/B3: 2.51221
Sterimol/B4: 6.92024	Sterimol/L: 9.53199

Surface and Volume Properties
Accessible surface: 330.292	Positive charged surface: 225.478	Negative charged surface: 104.814	Volume: 147.375
Hydrophobic surface: 217.688	Hydrophilic surface: 112.604

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.