MMsINC Database Search


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MMsINC code: MMs02158048

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

N(/N=C/c1ccccc1C)=C\c1ccccc1C

InChI:

InChI=1/C16H16N2/c1-13-7-3-5-9-15(13)11-17-18-12-16-10-6-4-8-14(16)2/h3-12H,1-2H3/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5977 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.44074	SlogP: 3.75644	Reactive groups: 0

Topological Properties
Globularity: 0.00632464	Sterimol/B1: 2.39092	Sterimol/B2: 2.39686	Sterimol/B3: 2.4988
Sterimol/B4: 6.21333	Sterimol/L: 16.3919

Surface and Volume Properties
Accessible surface: 489.069	Positive charged surface: 304.455	Negative charged surface: 184.614	Volume: 256.75
Hydrophobic surface: 452.307	Hydrophilic surface: 36.762

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.