MMsINC Database Search


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MMsINC code: MMs02450376

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N(/Nc1ccccc1)=C(/C=C/c1ccccc1)\C

InChI:

InChI=1/C16H16N2/c1-14(12-13-15-8-4-2-5-9-15)17-18-16-10-6-3-7-11-16/h2-13,18H,1H3/b13-12+,17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4502 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.81889	SlogP: 4.1878	Reactive groups: 0

Topological Properties
Globularity: 0.00305165	Sterimol/B1: 2.07163	Sterimol/B2: 2.10352	Sterimol/B3: 2.51209
Sterimol/B4: 7.86947	Sterimol/L: 16.4583

Surface and Volume Properties
Accessible surface: 506.679	Positive charged surface: 268.665	Negative charged surface: 238.014	Volume: 255
Hydrophobic surface: 485.437	Hydrophilic surface: 21.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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.