MMsINC Database Search


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MMsINC code: MMs02353219

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1c(cncc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H12N2/c1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1784 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.65896	SlogP: 3.8106	Reactive groups: 0

Topological Properties
Globularity: 0.000928216	Sterimol/B1: 2.19574	Sterimol/B2: 2.24799	Sterimol/B3: 3.25532
Sterimol/B4: 6.03841	Sterimol/L: 14.5165

Surface and Volume Properties
Accessible surface: 458.897	Positive charged surface: 249.808	Negative charged surface: 198.292	Volume: 237.75
Hydrophobic surface: 423.584	Hydrophilic surface: 35.313

Pharmacophoric Properties
Hydrogen bond donors: 0	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.