MMsINC Database Search


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MMsINC code: MMs00602391

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1ccccc1\C=N\c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H12N2/c1-2-9-15-13(6-1)7-5-10-16(15)18-12-14-8-3-4-11-17-14/h1-12H/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.644 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.08228	SlogP: 3.9854	Reactive groups: 0

Topological Properties
Globularity: 0.0314616	Sterimol/B1: 2.60916	Sterimol/B2: 3.11707	Sterimol/B3: 3.44082
Sterimol/B4: 6.88853	Sterimol/L: 14.6696

Surface and Volume Properties
Accessible surface: 477.724	Positive charged surface: 276.897	Negative charged surface: 190.734	Volume: 239.625
Hydrophobic surface: 444.969	Hydrophilic surface: 32.755

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.