MMsINC Database Search


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MMsINC code: MMs03217757

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

Nc1ccccc1-c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3782 kcal/mol

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

Topological Properties
Globularity: 0.071467	Sterimol/B1: 2.36038	Sterimol/B2: 2.42709	Sterimol/B3: 3.33553
Sterimol/B4: 5.61238	Sterimol/L: 12.1622

Surface and Volume Properties
Accessible surface: 392.367	Positive charged surface: 240.126	Negative charged surface: 148.341	Volume: 191.25
Hydrophobic surface: 287.867	Hydrophilic surface: 104.5

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.