MMsINC Database Search


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MMsINC code: MMs02629145

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1n(C)c(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N2/c1-18-16(14-10-6-3-7-11-14)12-15(17-18)13-8-4-2-5-9-13/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1729 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.50529	SlogP: 4.1133	Reactive groups: 0

Topological Properties
Globularity: 0.00968384	Sterimol/B1: 2.18802	Sterimol/B2: 2.31871	Sterimol/B3: 2.71402
Sterimol/B4: 7.32018	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 470.558	Positive charged surface: 271.139	Negative charged surface: 199.419	Volume: 244.625
Hydrophobic surface: 443.274	Hydrophilic surface: 27.284

Pharmacophoric Properties
Hydrogen bond donors: 0	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.