MMsINC Database Search


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MMsINC code: MMs02861861

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)Cc1cccnc1

InChI:

InChI=1/C14H12N2/c1-2-6-14-13(5-1)12(10-16-14)8-11-4-3-7-15-9-11/h1-7,9-10,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.985 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -2.21957	SlogP: 3.15367	Reactive groups: 0

Topological Properties
Globularity: 0.130013	Sterimol/B1: 2.52138	Sterimol/B2: 3.36675	Sterimol/B3: 3.62446
Sterimol/B4: 6.28552	Sterimol/L: 12.2377

Surface and Volume Properties
Accessible surface: 419.511	Positive charged surface: 262.693	Negative charged surface: 152.386	Volume: 214.875
Hydrophobic surface: 357.485	Hydrophilic surface: 62.026

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.