MMsINC Database Search


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MMsINC code: MMs02805578

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1cccc(C)c1-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9854 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.40327	SlogP: 2.63922	Reactive groups: 0

Topological Properties
Globularity: 0.0481968	Sterimol/B1: 2.06226	Sterimol/B2: 2.11269	Sterimol/B3: 3.33537
Sterimol/B4: 6.1295	Sterimol/L: 12.8497

Surface and Volume Properties
Accessible surface: 395.781	Positive charged surface: 255.419	Negative charged surface: 137.567	Volume: 191.5
Hydrophobic surface: 320.646	Hydrophilic surface: 75.135

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.