MMsINC Database Search


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MMsINC code: MMs02102462

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

[nH]1nc(cc1)-c1cc2CCCc2cc1

InChI:

InChI=1/C12H12N2/c1-2-9-4-5-11(8-10(9)3-1)12-6-7-13-14-12/h4-8H,1-3H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5014 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -3.57712	SlogP: 2.56534	Reactive groups: 0

Topological Properties
Globularity: 0.0213903	Sterimol/B1: 2.68345	Sterimol/B2: 2.81791	Sterimol/B3: 2.82434
Sterimol/B4: 5.26541	Sterimol/L: 13.2318

Surface and Volume Properties
Accessible surface: 395.317	Positive charged surface: 247.623	Negative charged surface: 147.694	Volume: 191
Hydrophobic surface: 303.716	Hydrophilic surface: 91.601

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.