MMsINC Database Search


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MMsINC code: MMs00598190

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1ccc(cc1)\C=N\c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1037 kcal/mol

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

Topological Properties
Globularity: 0.0225767	Sterimol/B1: 2.62462	Sterimol/B2: 2.85473	Sterimol/B3: 4.0804
Sterimol/B4: 4.17655	Sterimol/L: 15.6833

Surface and Volume Properties
Accessible surface: 479.046	Positive charged surface: 290.861	Negative charged surface: 177.114	Volume: 237.75
Hydrophobic surface: 446.362	Hydrophilic surface: 32.684

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

MMs00598191
CHEMBRIDGE-ZINC00248699