MMsINC Database Search


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MMsINC code: MMs00083196

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

Nc1ccccc1-c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2306 kcal/mol

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

Topological Properties
Globularity: 0.149961	Sterimol/B1: 2.2806	Sterimol/B2: 2.49985	Sterimol/B3: 3.94098
Sterimol/B4: 5.07501	Sterimol/L: 12.1557

Surface and Volume Properties
Accessible surface: 386.891	Positive charged surface: 236.324	Negative charged surface: 149.182	Volume: 189.625
Hydrophobic surface: 300.656	Hydrophilic surface: 86.235

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

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Ions/Tautomers related molecules: no related molecules available.