MMsINC Database Search


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MMsINC code: MMs02549335

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1cccc(N)c1-c1ccccc1C

InChI:

InChI=1/C12H12N2/c1-9-5-2-3-6-10(9)12-11(13)7-4-8-14-12/h2-8H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6481 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.71672	SlogP: 2.63922	Reactive groups: 0

Topological Properties
Globularity: 0.0946109	Sterimol/B1: 2.12472	Sterimol/B2: 2.24067	Sterimol/B3: 3.61148
Sterimol/B4: 6.31737	Sterimol/L: 12.048

Surface and Volume Properties
Accessible surface: 386.879	Positive charged surface: 248.405	Negative charged surface: 135.942	Volume: 193.625
Hydrophobic surface: 333.141	Hydrophilic surface: 53.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.