MMsINC Database Search


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MMsINC code: MMs00074111

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1ccccc1\N=C\c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8011 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.24062	SlogP: 3.9854	Reactive groups: 0

Topological Properties
Globularity: 0.000500436	Sterimol/B1: 2.1391	Sterimol/B2: 2.24977	Sterimol/B3: 2.49788
Sterimol/B4: 7.22496	Sterimol/L: 14.24

Surface and Volume Properties
Accessible surface: 462.605	Positive charged surface: 265.851	Negative charged surface: 185.682	Volume: 238.75
Hydrophobic surface: 430.959	Hydrophilic surface: 31.646

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.