MMsINC Database Search


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MMsINC code: MMs00042311

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1ccc(cc1)Cc1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2482 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.964	SlogP: 2.25457	Reactive groups: 0

Topological Properties
Globularity: 0.135626	Sterimol/B1: 2.42339	Sterimol/B2: 3.07564	Sterimol/B3: 3.86721
Sterimol/B4: 4.82335	Sterimol/L: 11.934

Surface and Volume Properties
Accessible surface: 394.952	Positive charged surface: 280.348	Negative charged surface: 114.605	Volume: 193
Hydrophobic surface: 316.81	Hydrophilic surface: 78.142

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.