MMsINC Database Search


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

MMsINC code: MMs03542792

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1c(cccc1N)Cc1ccccc1

InChI:

InChI=1/C12H12N2/c13-12-8-4-7-11(14-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9059 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.11473	SlogP: 2.25457	Reactive groups: 0

Topological Properties
Globularity: 0.140068	Sterimol/B1: 2.71777	Sterimol/B2: 3.73749	Sterimol/B3: 4.55207
Sterimol/B4: 4.78248	Sterimol/L: 11.6324

Surface and Volume Properties
Accessible surface: 405.021	Positive charged surface: 254.654	Negative charged surface: 150.367	Volume: 194
Hydrophobic surface: 327.957	Hydrophilic surface: 77.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.