MMsINC Database Search


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

MMsINC code: MMs00848221

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

Nc1ccc(cc1)-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3605 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -3.25302	SlogP: 2.518	Reactive groups: 0

Topological Properties
Globularity: 3.69433e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.1027	Sterimol/B3: 2.42066
Sterimol/B4: 4.83519	Sterimol/L: 13.7078

Surface and Volume Properties
Accessible surface: 397.365	Positive charged surface: 231.735	Negative charged surface: 154.558	Volume: 190.5
Hydrophobic surface: 272.784	Hydrophilic surface: 124.581

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.