MMsINC Database Search


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MMsINC code: MMs02549340

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1cccc(N)c1-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6585 kcal/mol

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

Topological Properties
Globularity: 0.040036	Sterimol/B1: 2.60374	Sterimol/B2: 2.68403	Sterimol/B3: 3.9913
Sterimol/B4: 4.10508	Sterimol/L: 12.9985

Surface and Volume Properties
Accessible surface: 399.732	Positive charged surface: 260.923	Negative charged surface: 135.779	Volume: 194.25
Hydrophobic surface: 342.309	Hydrophilic surface: 57.423

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.