MMsINC Database Search


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MMsINC code: MMs03650660

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1c2c(ccc1\C=C\c1ncccc1)cccc2

InChI:

InChI=1/C16H12N2/c1-2-7-16-13(5-1)8-9-15(18-16)11-10-14-6-3-4-12-17-14/h1-12H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4273 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.2684	SlogP: 3.8002	Reactive groups: 0

Topological Properties
Globularity: 9.66732e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09826	Sterimol/B3: 3.60444
Sterimol/B4: 5.10522	Sterimol/L: 16.2054

Surface and Volume Properties
Accessible surface: 477.541	Positive charged surface: 264.466	Negative charged surface: 207.539	Volume: 239.125
Hydrophobic surface: 445.597	Hydrophilic surface: 31.944

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.