MMsINC Database Search


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MMsINC code: MMs03264548

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

Nc1cc(N)ccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1184 kcal/mol

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

Topological Properties
Globularity: 0.0504163	Sterimol/B1: 2.77163	Sterimol/B2: 2.77346	Sterimol/B3: 3.56569
Sterimol/B4: 4.42233	Sterimol/L: 12.9315

Surface and Volume Properties
Accessible surface: 396.658	Positive charged surface: 241.962	Negative charged surface: 150.724	Volume: 190.625
Hydrophobic surface: 290.447	Hydrophilic surface: 106.211

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.