MMsINC Database Search


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MMsINC code: MMs00600946

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1cc(ccc1)\C=N\c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4339 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.92936	SlogP: 3.9854	Reactive groups: 0

Topological Properties
Globularity: 0.0303583	Sterimol/B1: 2.61115	Sterimol/B2: 3.14223	Sterimol/B3: 3.28053
Sterimol/B4: 6.87714	Sterimol/L: 14.6231

Surface and Volume Properties
Accessible surface: 474.668	Positive charged surface: 285.099	Negative charged surface: 179.327	Volume: 239.125
Hydrophobic surface: 444.36	Hydrophilic surface: 30.308

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.