MMsINC Database Search


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MMsINC code: MMs02861739

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3287 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -2.37249	SlogP: 3.15367	Reactive groups: 0

Topological Properties
Globularity: 0.119369	Sterimol/B1: 2.49986	Sterimol/B2: 3.0843	Sterimol/B3: 3.64287
Sterimol/B4: 6.24474	Sterimol/L: 12.8058

Surface and Volume Properties
Accessible surface: 428.449	Positive charged surface: 269.548	Negative charged surface: 155.279	Volume: 214.75
Hydrophobic surface: 379.75	Hydrophilic surface: 48.699

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.