MMsINC Database Search


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MMsINC code: MMs02213143

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1ccccc1CCc1ncccc1

InChI:

InChI=1/C12H12N2/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12/h1-6,9-10H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6789 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.03884	SlogP: 2.26174	Reactive groups: 0

Topological Properties
Globularity: 0.0767399	Sterimol/B1: 2.26183	Sterimol/B2: 2.42717	Sterimol/B3: 3.53311
Sterimol/B4: 4.22649	Sterimol/L: 14.123

Surface and Volume Properties
Accessible surface: 416.345	Positive charged surface: 280.492	Negative charged surface: 135.854	Volume: 196.625
Hydrophobic surface: 402.608	Hydrophilic surface: 13.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.