MMsINC Database Search


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MMsINC code: MMs03470548

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

[nH]1ncc2CCCc3c(-c12)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5112 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -3.26367	SlogP: 2.56534	Reactive groups: 0

Topological Properties
Globularity: 0.147426	Sterimol/B1: 3.08681	Sterimol/B2: 3.35067	Sterimol/B3: 4.05023
Sterimol/B4: 4.57079	Sterimol/L: 11.0959

Surface and Volume Properties
Accessible surface: 373.542	Positive charged surface: 255.145	Negative charged surface: 118.398	Volume: 186.875
Hydrophobic surface: 314.312	Hydrophilic surface: 59.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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.