MMsINC Database Search


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MMsINC code: MMs02389291

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=C/c1ccccc1N

InChI:

InChI=1/C16H14N2/c17-15-7-3-1-5-12(15)9-10-13-11-18-16-8-4-2-6-14(13)16/h1-11,18H,17H2/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5276 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.64294	SlogP: 3.9205	Reactive groups: 0

Topological Properties
Globularity: 0.0770351	Sterimol/B1: 2.097	Sterimol/B2: 2.68027	Sterimol/B3: 4.42206
Sterimol/B4: 6.12703	Sterimol/L: 13.4922

Surface and Volume Properties
Accessible surface: 450.351	Positive charged surface: 261.419	Negative charged surface: 185.304	Volume: 240
Hydrophobic surface: 360.599	Hydrophilic surface: 89.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.