MMsINC Database Search


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MMsINC code: MMs03545660

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1n2c(cc1-c1ccccc1)-c1c(C2)cccc1

InChI:

InChI=1/C16H12N2/c1-2-6-12(7-3-1)15-10-16-14-9-5-4-8-13(14)11-18(16)17-15/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1908 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.62769	SlogP: 3.8452	Reactive groups: 0

Topological Properties
Globularity: 0.00372596	Sterimol/B1: 2.37644	Sterimol/B2: 2.37966	Sterimol/B3: 3.72009
Sterimol/B4: 4.31067	Sterimol/L: 15.7547

Surface and Volume Properties
Accessible surface: 467.238	Positive charged surface: 255.624	Negative charged surface: 211.614	Volume: 236.75
Hydrophobic surface: 424.245	Hydrophilic surface: 42.993

Pharmacophoric Properties
Hydrogen bond donors: 0	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.